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

C18H18N6O2 — CID 23483745

IUPAC6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccnc(Nc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O2/c1-11-4-5-14(13(3)8-11)22-17-16(24(25)26)18(21-10-20-17)23-15-9-12(2)6-7-19-15/h4-10H,1-3H3,(H2,19,20,21,22,23)
InChIKeyITMFQVMQITYHST-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.19
Rot. Bonds5

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

6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23483745) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23483745
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccnc(Nc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O2/c1-11-4-5-14(13(3)8-11)22-17-16(24(25)26)18(21-10-20-17)23-15-9-12(2)6-7-19-15/h4-10H,1-3H3,(H2,19,20,21,22,23)
InChIKeyITMFQVMQITYHST-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-N-(4-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483688
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
4-N-(4-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483758
6-N-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495404
4-N-(4-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23483757
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482861
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483712
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 23483745) is 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is Cc1ccnc(Nc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ITMFQVMQITYHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11-4-5-14(13(3)8-11)22-17-16(24(25)26)18(21-10-20-17)23-15-9-12(2)6-7-19-15/h4-10H,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,4-dimethylphenyl)-4-N-(4-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-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23483745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).