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

C18H18N6O2 — CID 23480767

IUPAC6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H18N6O2/c1-11-7-8-14(9-12(11)2)22-17-16(24(25)26)18(20-10-19-17)23-15-6-4-5-13(3)21-15/h4-10H,1-3H3,(H2,19,20,21,22,23)
InChIKeyGEJOOAZPLRIPEW-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.19
Rot. Bonds5

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

6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23480767) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23480767
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H18N6O2/c1-11-7-8-14(9-12(11)2)22-17-16(24(25)26)18(20-10-19-17)23-15-6-4-5-13(3)21-15/h4-10H,1-3H3,(H2,19,20,21,22,23)
InChIKeyGEJOOAZPLRIPEW-UHFFFAOYSA-N
XLogP4.19
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
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-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
4-N-(6-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23480836
4-N-cyclopentyl-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480950
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480956
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23485264
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 23480767) is 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1.
What is the InChIKey of 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GEJOOAZPLRIPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11-7-8-14(9-12(11)2)22-17-16(24(25)26)18(20-10-19-17)23-15-6-4-5-13(3)21-15/h4-10H,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 350.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).