tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane

C80H111Cl5N20O6 — CID 158854897

IUPACtert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane
SMILESC.CC(C)(C)OC(=O)N1CCCCC1CN.CC(C)(C)OC(=O)N1CCCCC1CNc1ccnc(Nc2cccc(Cl)c2)n1.CC(C)(C)OC(=O)N1CCCCC1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(NC2=NC(Cl)C=CN2)c1.Clc1cccc(Nc2nccc(NCC3CCCCN3)n2)c1
InChIInChI=1S/2C21H28ClN5O2.C16H20ClN5.C11H22N2O2.C10H9Cl2N3.CH4/c2*1-21(2,3)29-20(28)27-12-5-4-9-17(27)14-24-18-10-11-23-19(26-18)25-16-8-6-7-15(22)13-16;17-12-4-3-6-13(10-12)21-16-19-9-7-15(22-16)20-11-14-5-1-2-8-18-14;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;/h2*6-8,10-11,13,17H,4-5,9,12,14H2,1-3H3,(H2,23,24,25,26);3-4,6-7,9-10,14,18H,1-2,5,8,11H2,(H2,19,20,21,22);9H,4-8,12H2,1-3H3;1-6,9H,(H2,13,14,15);1H4
InChIKeyIZXQHHMEGQKNRU-UHFFFAOYSA-N
MW1626.17 g/mol
LogP18.74
Rot. Bonds17

About tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane

tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane (PubChem CID 158854897) has the molecular formula C80H111Cl5N20O6 and a molecular weight of 1626.17 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane
PubChem CID158854897
Molecular FormulaC80H111Cl5N20O6
Molecular Weight1626.17 g/mol
Exact Mass1622.74
IUPAC Nametert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane
SMILESC.CC(C)(C)OC(=O)N1CCCCC1CN.CC(C)(C)OC(=O)N1CCCCC1CNc1ccnc(Nc2cccc(Cl)c2)n1.CC(C)(C)OC(=O)N1CCCCC1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(NC2=NC(Cl)C=CN2)c1.Clc1cccc(Nc2nccc(NCC3CCCCN3)n2)c1
InChIInChI=1S/2C21H28ClN5O2.C16H20ClN5.C11H22N2O2.C10H9Cl2N3.CH4/c2*1-21(2,3)29-20(28)27-12-5-4-9-17(27)14-24-18-10-11-23-19(26-18)25-16-8-6-7-15(22)13-16;17-12-4-3-6-13(10-12)21-16-19-9-7-15(22-16)20-11-14-5-1-2-8-18-14;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;/h2*6-8,10-11,13,17H,4-5,9,12,14H2,1-3H3,(H2,23,24,25,26);3-4,6-7,9-10,14,18H,1-2,5,8,11H2,(H2,19,20,21,22);9H,4-8,12H2,1-3H3;1-6,9H,(H2,13,14,15);1H4
InChIKeyIZXQHHMEGQKNRU-UHFFFAOYSA-N
XLogP18.74
TPSA312.61 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001626.17
LogP ≤ 518.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane with MolForge

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Related Compounds

Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
CID 18946239
4-[(3-Chloro-4-fluorophenyl)amino]-6-[1-tert-butyloxycarbonyl-4-piperidinylamino]pyrimido[5,4-d]pyrimidine
CID 18967316
Tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
CID 18967418
tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate
CID 67613244
Tert-butyl 4-[[4-(6-chloropyridin-2-yl)-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 89683771
Tert-butyl 4-[[2-(6-chloropyridin-2-yl)-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 117815987
(E)-N-[6-[[6-anilino-2-[(E)-3-[[6-[[6-(N-[(E)-3-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-enyl]anilino)pyrimidin-4-yl]amino]-2-pyridinyl]amino]-3-oxoprop-1-enyl]pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 148042329
3-[4-[2-(3-Chloroanilino)pyrimidin-4-yl]pyridin-2-yl]-4-methyl-1,3-oxazinan-2-one;3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
CID 160964731
3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 170309150
Tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 175760267
CID 139082052
CID 139082052
2-{[2-(3-Chlorophenylamino)pyrimidin-4-ylamino]methyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 57861317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane?
The IUPAC name of tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane (CID 158854897) is tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane.
What is the SMILES notation for tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane?
The canonical SMILES for tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane is C.CC(C)(C)OC(=O)N1CCCCC1CN.CC(C)(C)OC(=O)N1CCCCC1CNc1ccnc(Nc2cccc(Cl)c2)n1.CC(C)(C)OC(=O)N1CCCCC1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(NC2=NC(Cl)C=CN2)c1.Clc1cccc(Nc2nccc(NCC3CCCCN3)n2)c1.
What is the InChIKey of tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane?
The InChIKey is IZXQHHMEGQKNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H28ClN5O2.C16H20ClN5.C11H22N2O2.C10H9Cl2N3.CH4/c2*1-21(2,3)29-20(28)27-12-5-4-9-17(27)14-24-18-10-11-23-19(26-18)25-16-8-6-7-15(22)13-16;17-12-4-3-6-13(10-12)21-16-19-9-7-15(22-16)20-11-14-5-1-2-8-18-14;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;/h2*6-8,10-11,13,17H,4-5,9,12,14H2,1-3H3,(H2,23,24,25,26);3-4,6-7,9-10,14,18H,1-2,5,8,11H2,(H2,19,20,21,22);9H,4-8,12H2,1-3H3;1-6,9H,(H2,13,14,15);1H4.
What are the key properties of tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane?
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane has a molecular weight of 1626.17 g/mol, XLogP of 18.74, 17 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 158854897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).