4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine

C59H77Cl5N18O8S2 — CID 160521209

IUPAC4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine
SMILESCC(C)(C)OC(=O)NC1CCC(CN)CC1.ClCCl.ClCCl.N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-].NC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1.NCCc1ccccc1
InChIInChI=1S/C19H26N6O2.C13H11N5O2S.C12H24N2O2.C8H11N.C5HClN4O2S.2CH2Cl2/c20-16-8-6-15(7-9-16)12-22-18-17(25(26)27)13-23-19(24-18)21-11-10-14-4-2-1-3-5-14;14-9-21-12-11(18(19)20)8-16-13(17-12)15-7-6-10-4-2-1-3-5-10;1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10;9-7-6-8-4-2-1-3-5-8;6-5-8-1-3(10(11)12)4(9-5)13-2-7;2*2-1-3/h1-5,13,15-16H,6-12,20H2,(H2,21,22,23,24);1-5,8H,6-7H2,(H,15,16,17);9-10H,4-8,13H2,1-3H3,(H,14,15);1-5H,6-7,9H2;1H;2*1H2
InChIKeyQUHCSSOISFGINA-UHFFFAOYSA-N
MW1407.78 g/mol
LogP13.25
Rot. Bonds20

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine (PubChem CID 160521209) has the molecular formula C59H77Cl5N18O8S2 and a molecular weight of 1407.78 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine
PubChem CID160521209
Molecular FormulaC59H77Cl5N18O8S2
Molecular Weight1407.78 g/mol
Exact Mass1404.41
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine
SMILESCC(C)(C)OC(=O)NC1CCC(CN)CC1.ClCCl.ClCCl.N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-].NC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1.NCCc1ccccc1
InChIInChI=1S/C19H26N6O2.C13H11N5O2S.C12H24N2O2.C8H11N.C5HClN4O2S.2CH2Cl2/c20-16-8-6-15(7-9-16)12-22-18-17(25(26)27)13-23-19(24-18)21-11-10-14-4-2-1-3-5-14;14-9-21-12-11(18(19)20)8-16-13(17-12)15-7-6-10-4-2-1-3-5-10;1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10;9-7-6-8-4-2-1-3-5-8;6-5-8-1-3(10(11)12)4(9-5)13-2-7;2*2-1-3/h1-5,13,15-16H,6-12,20H2,(H2,21,22,23,24);1-5,8H,6-7H2,(H,15,16,17);9-10H,4-8,13H2,1-3H3,(H,14,15);1-5H,6-7,9H2;1H;2*1H2
InChIKeyQUHCSSOISFGINA-UHFFFAOYSA-N
XLogP13.25
TPSA406.82 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.78
LogP ≤ 513.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine (CID 160521209) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine is CC(C)(C)OC(=O)NC1CCC(CN)CC1.ClCCl.ClCCl.N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-].NC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+](=O)[O-])CC1.NCCc1ccccc1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine?
The InChIKey is QUHCSSOISFGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.C13H11N5O2S.C12H24N2O2.C8H11N.C5HClN4O2S.2CH2Cl2/c20-16-8-6-15(7-9-16)12-22-18-17(25(26)27)13-23-19(24-18)21-11-10-14-4-2-1-3-5-14;14-9-21-12-11(18(19)20)8-16-13(17-12)15-7-6-10-4-2-1-3-5-10;1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10;9-7-6-8-4-2-1-3-5-8;6-5-8-1-3(10(11)12)4(9-5)13-2-7;2*2-1-3/h1-5,13,15-16H,6-12,20H2,(H2,21,22,23,24);1-5,8H,6-7H2,(H,15,16,17);9-10H,4-8,13H2,1-3H3,(H,14,15);1-5H,6-7,9H2;1H;2*1H2.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine?
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine has a molecular weight of 1407.78 g/mol, XLogP of 13.25, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;bis(dichloromethane);[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate;2-phenylethanamine is sourced from PubChem (CID 160521209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).