6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine

C18H30N6O2 — CID 69058124

IUPAC6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCC2CCCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H30N6O2/c19-14-8-6-12(7-9-14)10-15-16(24(25)26)17(20)23-18(22-15)21-11-13-4-2-1-3-5-13/h12-14H,1-11,19H2,(H3,20,21,22,23)
InChIKeyUTHNNJVZJVHMPM-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.02
Rot. Bonds6

About 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine

6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 69058124) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine
PubChem CID69058124
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCC2CCCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H30N6O2/c19-14-8-6-12(7-9-14)10-15-16(24(25)26)17(20)23-18(22-15)21-11-13-4-2-1-3-5-13/h12-14H,1-11,19H2,(H3,20,21,22,23)
InChIKeyUTHNNJVZJVHMPM-UHFFFAOYSA-N
XLogP3.02
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine (CID 69058124) is 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine is Nc1nc(NCC2CCCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is UTHNNJVZJVHMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c19-14-8-6-12(7-9-14)10-15-16(24(25)26)17(20)23-18(22-15)21-11-13-4-2-1-3-5-13/h12-14H,1-11,19H2,(H3,20,21,22,23).
What are the key properties of 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 362.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 69058124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).