6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine

C20H27N5O2 — CID 55735395

IUPAC6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NCCCN2CCC(C)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H27N5O2/c1-15-7-11-24(12-8-15)10-4-9-21-19-13-16(2)22-20(23-19)17-5-3-6-18(14-17)25(26)27/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,21,22,23)
InChIKeyFSNGZQGAXLHDNT-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.89
Rot. Bonds7

About 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine

6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 55735395) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID55735395
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NCCCN2CCC(C)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H27N5O2/c1-15-7-11-24(12-8-15)10-4-9-21-19-13-16(2)22-20(23-19)17-5-3-6-18(14-17)25(26)27/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,21,22,23)
InChIKeyFSNGZQGAXLHDNT-UHFFFAOYSA-N
XLogP3.89
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine (CID 55735395) is 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(NCCCN2CCC(C)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is FSNGZQGAXLHDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-7-11-24(12-8-15)10-4-9-21-19-13-16(2)22-20(23-19)17-5-3-6-18(14-17)25(26)27/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,21,22,23).
What are the key properties of 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 369.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 55735395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).