4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C18H17N5O3 — CID 23482454

IUPAC4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3cccc(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3/c1-12-5-3-6-13(9-12)21-17-16(23(24)25)18(20-11-19-17)22-14-7-4-8-15(10-14)26-2/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyFDPHJKJEVBPMPD-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.19
Rot. Bonds6

About 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482454) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482454
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3cccc(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3/c1-12-5-3-6-13(9-12)21-17-16(23(24)25)18(20-11-19-17)22-14-7-4-8-15(10-14)26-2/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyFDPHJKJEVBPMPD-UHFFFAOYSA-N
XLogP4.19
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.19
H-Bond Donors ≤ 52
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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Related Compounds

6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23482454) is 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is COc1cccc(Nc2ncnc(Nc3cccc(C)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is FDPHJKJEVBPMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12-5-3-6-13(9-12)21-17-16(23(24)25)18(20-11-19-17)22-14-7-4-8-15(10-14)26-2/h3-11H,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 351.37 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).