N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine

C18H23N5O3 — CID 7744792

IUPACN-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(N3CCC[C@H](C)C3)nc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O3/c1-12-6-5-9-22(11-12)18-19-13(2)16(23(24)25)17(21-18)20-14-7-4-8-15(10-14)26-3/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,19,20,21)/t12-/m0/s1
InChIKeyAMBDBFPNTDFOJW-LBPRGKRZSA-N
MW357.41 g/mol
LogP3.68
Rot. Bonds5

About N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine

N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 7744792) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID7744792
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(N3CCC[C@H](C)C3)nc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O3/c1-12-6-5-9-22(11-12)18-19-13(2)16(23(24)25)17(21-18)20-14-7-4-8-15(10-14)26-3/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,19,20,21)/t12-/m0/s1
InChIKeyAMBDBFPNTDFOJW-LBPRGKRZSA-N
XLogP3.68
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
N-(3-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-6-phenylpyrimidin-2-amine
CID 112938030
N-(3-methoxyphenyl)-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 112847330
6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23492028
6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 3133244
4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 40626875
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7479587
2-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine (CID 7744792) is N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine is COc1cccc(Nc2nc(N3CCC[C@H](C)C3)nc(C)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is AMBDBFPNTDFOJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-6-5-9-22(11-12)18-19-13(2)16(23(24)25)17(21-18)20-14-7-4-8-15(10-14)26-3/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine?
N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 357.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7744792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).