4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine

C17H22N6O2 — CID 3618804

IUPAC4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(N3CCCC(C)C3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N6O2/c1-11-5-7-13(8-6-11)19-16-14(23(24)25)15(18)20-17(21-16)22-9-3-4-12(2)10-22/h5-8,12H,3-4,9-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyVKJLJBCUPLGVOY-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.26
Rot. Bonds4

About 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine

4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 3618804) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID3618804
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(N3CCCC(C)C3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N6O2/c1-11-5-7-13(8-6-11)19-16-14(23(24)25)15(18)20-17(21-16)22-9-3-4-12(2)10-22/h5-8,12H,3-4,9-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyVKJLJBCUPLGVOY-UHFFFAOYSA-N
XLogP3.26
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.26
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

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 25352579
4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 40626875
2-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3799139
N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7744792
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225
2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 3825663
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7479587

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 3618804) is 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2nc(N3CCCC(C)C3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VKJLJBCUPLGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-5-7-13(8-6-11)19-16-14(23(24)25)15(18)20-17(21-16)22-9-3-4-12(2)10-22/h5-8,12H,3-4,9-10H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 342.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3618804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).