6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

C17H16N6O3 — CID 22527101

IUPAC6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O3/c1-11-4-3-9-18-15(11)22-17-14(23(24)25)16(19-10-20-17)21-12-5-7-13(26-2)8-6-12/h3-10H,1-2H3,(H2,18,19,20,21,22)
InChIKeyJVDAAICXEAIDFM-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.58
Rot. Bonds6

About 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22527101) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22527101
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O3/c1-11-4-3-9-18-15(11)22-17-14(23(24)25)16(19-10-20-17)21-12-5-7-13(26-2)8-6-12/h3-10H,1-2H3,(H2,18,19,20,21,22)
InChIKeyJVDAAICXEAIDFM-UHFFFAOYSA-N
XLogP3.58
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-(4-fluorophenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527100
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22527076
6-N-methyl-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23486915
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531668
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 22527101) is 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JVDAAICXEAIDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-11-4-3-9-18-15(11)22-17-14(23(24)25)16(19-10-20-17)21-12-5-7-13(26-2)8-6-12/h3-10H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 352.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22527101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).