2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine

C16H20N6O2 — CID 3778883

IUPAC2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C16H20N6O2/c1-20(12-8-4-2-5-9-12)16-18-14(17)13(22(23)24)15(19-16)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,17,18,19)
InChIKeyOLGHHUVEEVDXRZ-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.73
Rot. Bonds4

About 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3778883) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID3778883
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C16H20N6O2/c1-20(12-8-4-2-5-9-12)16-18-14(17)13(22(23)24)15(19-16)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,17,18,19)
InChIKeyOLGHHUVEEVDXRZ-UHFFFAOYSA-N
XLogP2.73
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.73
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

4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
CID 12817725
N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3392161
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
5-(3-Nitro-4-piperidinophenyl)-6-ethyl-2,4-pyrimidinediamine
CID 330712
3-Nitro-2,6-dipiperidinopyridine
CID 2741355
N4-(6-methylpyridin-2-yl)-5-nitropyrimidine-4,6-diamine
CID 2959214
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-N-methyl-6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3727069

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 3778883) is 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine is CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1.
What is the InChIKey of 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is OLGHHUVEEVDXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-20(12-8-4-2-5-9-12)16-18-14(17)13(22(23)24)15(19-16)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,17,18,19).
What are the key properties of 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 328.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3778883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).