tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane

C43H67ClN12O10 — CID 160720345

IUPACtert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C14H20N4O4.C14H22N4O2.C9H18N2O2.C5H3ClN2O2.CH4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-2-1-4(3-7-5)8(9)10;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,15H2,1-3H3;10H,4-7H2,1-3H3;1-3H;1H4
InChIKeyRTAFIYPZNIBTLK-UHFFFAOYSA-N
MW947.54 g/mol
LogP6.87
Rot. Bonds4

About tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane

tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane (PubChem CID 160720345) has the molecular formula C43H67ClN12O10 and a molecular weight of 947.54 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane
PubChem CID160720345
Molecular FormulaC43H67ClN12O10
Molecular Weight947.54 g/mol
Exact Mass946.48
IUPAC Nametert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C14H20N4O4.C14H22N4O2.C9H18N2O2.C5H3ClN2O2.CH4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-2-1-4(3-7-5)8(9)10;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,15H2,1-3H3;10H,4-7H2,1-3H3;1-3H;1H4
InChIKeyRTAFIYPZNIBTLK-UHFFFAOYSA-N
XLogP6.87
TPSA258.10 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.54
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
CID 161321442
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
CID 161813613
5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267
tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate
CID 22452888
tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
CID 57762141
tert-Butyl 4-(6-(4-chloro-5-(3-chloropyridin-4-yl)pyridin-2-ylamino)pyridin-3-yl)piperazine-1-carboxylate
CID 58299708
4-(5-Chloro-3-nitro-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 59548752
Tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 60127787
Tert-butyl 4-[4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
CID 68246633
4-(3-Chloro-5-nitro-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68540143
Tert-butyl 4-(6-amino-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate;tert-butyl 2,2-dimethyl-4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 69861474
tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
CID 91548346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane?
The IUPAC name of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane (CID 160720345) is tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane.
What is the SMILES notation for tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane?
The canonical SMILES for tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane is C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane?
The InChIKey is RTAFIYPZNIBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C14H22N4O2.C9H18N2O2.C5H3ClN2O2.CH4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-2-1-4(3-7-5)8(9)10;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,15H2,1-3H3;10H,4-7H2,1-3H3;1-3H;1H4.
What are the key properties of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane?
tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane has a molecular weight of 947.54 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine;methane is sourced from PubChem (CID 160720345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).