6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine

C18H24N6O2 — CID 7530179

IUPAC6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)C[C@H](C)C3)n2)c1
InChIInChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)/t12-,13-/m0/s1
InChIKeyDYYRJOCIJUXOQL-STQMWFEESA-N
MW356.43 g/mol
LogP3.50
Rot. Bonds4

About 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine

6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 7530179) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID7530179
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)C[C@H](C)C3)n2)c1
InChIInChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)/t12-,13-/m0/s1
InChIKeyDYYRJOCIJUXOQL-STQMWFEESA-N
XLogP3.50
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.50
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-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
2-N-(3,4-dimethylphenyl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7584196
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7523759
6-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392
2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4918397
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998
6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 3460003
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine (CID 7530179) is 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine is Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)C[C@H](C)C3)n2)c1.
What is the InChIKey of 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is DYYRJOCIJUXOQL-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)/t12-,13-/m0/s1.
What are the key properties of 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine?
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 356.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 7530179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).