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

C17H21ClN6O2 — CID 7523759

IUPAC2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@@H]1C[C@@H](C)CN(c2nc(Nc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H21ClN6O2/c1-10-7-11(2)9-23(8-10)16-14(24(25)26)15(19)21-17(22-16)20-13-5-3-12(18)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H3,19,20,21,22)/t10-,11-/m1/s1
InChIKeyHWJXTCYVPPJILE-GHMZBOCLSA-N
MW376.85 g/mol
LogP3.85
Rot. Bonds4

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

2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 7523759) has the molecular formula C17H21ClN6O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID7523759
Molecular FormulaC17H21ClN6O2
Molecular Weight376.85 g/mol
Exact Mass376.14
IUPAC Name2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@@H]1C[C@@H](C)CN(c2nc(Nc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H21ClN6O2/c1-10-7-11(2)9-23(8-10)16-14(24(25)26)15(19)21-17(22-16)20-13-5-3-12(18)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H3,19,20,21,22)/t10-,11-/m1/s1
InChIKeyHWJXTCYVPPJILE-GHMZBOCLSA-N
XLogP3.85
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 53.85
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
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 7530179
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
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-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7530383
2-N-[3-(diethylamino)propyl]-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3564143
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544655

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (CID 7523759) is 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is C[C@@H]1C[C@@H](C)CN(c2nc(Nc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HWJXTCYVPPJILE-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H21ClN6O2/c1-10-7-11(2)9-23(8-10)16-14(24(25)26)15(19)21-17(22-16)20-13-5-3-12(18)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H3,19,20,21,22)/t10-,11-/m1/s1.
What are the key properties of 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 376.85 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 7523759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).