2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

C17H20BrN5O2 — CID 5329600

IUPAC2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)
InChIKeyHPMKMPNNTLGDLY-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.92
Rot. Bonds6

About 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine (PubChem CID 5329600) has the molecular formula C17H20BrN5O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
PubChem CID5329600
Molecular FormulaC17H20BrN5O2
Molecular Weight406.28 g/mol
Exact Mass405.08
IUPAC Name2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)
InChIKeyHPMKMPNNTLGDLY-UHFFFAOYSA-N
XLogP4.92
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine (CID 5329600) is 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O.
What is the InChIKey of 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine?
The InChIKey is HPMKMPNNTLGDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22).
What are the key properties of 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine?
2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine has a molecular weight of 406.28 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine is sourced from PubChem (CID 5329600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).