2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine

C40H51Cl5N10O4 — CID 90964564

IUPAC2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCCC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+](=O)[O-])CC1.NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H25Cl2N5O2.C13H19ClN4O2.C7H7Cl2N/c1-2-13-3-5-14(6-4-13)10-23-19-18(27(28)29)12-25-20(26-19)24-11-15-9-16(21)7-8-17(15)22;1-2-9-3-5-10(6-4-9)7-15-12-11(18(19)20)8-16-13(14)17-12;8-6-1-2-7(9)5(3-6)4-10/h7-9,12-14H,2-6,10-11H2,1H3,(H2,23,24,25,26);8-10H,2-7H2,1H3,(H,15,16,17);1-3H,4,10H2
InChIKeyOJXNXQAFXVAKJW-UHFFFAOYSA-N
MW913.18 g/mol
LogP12.05
Rot. Bonds14

About 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine

2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 90964564) has the molecular formula C40H51Cl5N10O4 and a molecular weight of 913.18 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID90964564
Molecular FormulaC40H51Cl5N10O4
Molecular Weight913.18 g/mol
Exact Mass910.25
IUPAC Name2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCCC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+](=O)[O-])CC1.NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H25Cl2N5O2.C13H19ClN4O2.C7H7Cl2N/c1-2-13-3-5-14(6-4-13)10-23-19-18(27(28)29)12-25-20(26-19)24-11-15-9-16(21)7-8-17(15)22;1-2-9-3-5-10(6-4-9)7-15-12-11(18(19)20)8-16-13(14)17-12;8-6-1-2-7(9)5(3-6)4-10/h7-9,12-14H,2-6,10-11H2,1H3,(H2,23,24,25,26);8-10H,2-7H2,1H3,(H,15,16,17);1-3H,4,10H2
InChIKeyOJXNXQAFXVAKJW-UHFFFAOYSA-N
XLogP12.05
TPSA199.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.18
LogP ≤ 512.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine
CID 159690034

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 90964564) is 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine is CCC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+](=O)[O-])CC1.NCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is OJXNXQAFXVAKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O2.C13H19ClN4O2.C7H7Cl2N/c1-2-13-3-5-14(6-4-13)10-23-19-18(27(28)29)12-25-20(26-19)24-11-15-9-16(21)7-8-17(15)22;1-2-9-3-5-10(6-4-9)7-15-12-11(18(19)20)8-16-13(14)17-12;8-6-1-2-7(9)5(3-6)4-10/h7-9,12-14H,2-6,10-11H2,1H3,(H2,23,24,25,26);8-10H,2-7H2,1H3,(H,15,16,17);1-3H,4,10H2.
What are the key properties of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 913.18 g/mol, XLogP of 12.05, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 90964564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).