4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine

C16H20N6O2 — CID 174347191

IUPAC4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESCN1CCC(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)CC1
InChIInChI=1S/C16H20N6O2/c1-21-7-5-12(6-8-21)19-15-10-16(18-11-17-15)20-13-3-2-4-14(9-13)22(23)24/h2-4,9-12H,5-8H2,1H3,(H2,17,18,19,20)
InChIKeyBNUMWVKSKRKFOK-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.63
Rot. Bonds5

About 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine

4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (PubChem CID 174347191) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
PubChem CID174347191
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESCN1CCC(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)CC1
InChIInChI=1S/C16H20N6O2/c1-21-7-5-12(6-8-21)19-15-10-16(18-11-17-15)20-13-3-2-4-14(9-13)22(23)24/h2-4,9-12H,5-8H2,1H3,(H2,17,18,19,20)
InChIKeyBNUMWVKSKRKFOK-UHFFFAOYSA-N
XLogP2.63
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.63
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

N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
4-N-cyclohexyl-6-N-(3-fluorophenyl)pyrimidine-4,6-diamine
CID 112856315
tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70209006
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
6-N-(3-bromophenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 70209213
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
CID 174514848
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744
6-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine
CID 80718381
N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 175980134

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (CID 174347191) is 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is CN1CCC(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)CC1.
What is the InChIKey of 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The InChIKey is BNUMWVKSKRKFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-21-7-5-12(6-8-21)19-15-10-16(18-11-17-15)20-13-3-2-4-14(9-13)22(23)24/h2-4,9-12H,5-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine has a molecular weight of 328.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 174347191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).