4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one

C15H18N6O3 — CID 136561957

IUPAC4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCC(Nc3ncccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H18N6O3/c1-10-9-13(22)19-15(17-10)20-7-4-11(5-8-20)18-14-12(21(23)24)3-2-6-16-14/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,18)(H,17,19,22)
InChIKeyIQNABYCGFXNREH-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.46
Rot. Bonds4

About 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one

4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136561957) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136561957
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCC(Nc3ncccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H18N6O3/c1-10-9-13(22)19-15(17-10)20-7-4-11(5-8-20)18-14-12(21(23)24)3-2-6-16-14/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,18)(H,17,19,22)
InChIKeyIQNABYCGFXNREH-UHFFFAOYSA-N
XLogP1.46
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one (CID 136561957) is 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCC(Nc3ncccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is IQNABYCGFXNREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-10-9-13(22)19-15(17-10)20-7-4-11(5-8-20)18-14-12(21(23)24)3-2-6-16-14/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,18)(H,17,19,22).
What are the key properties of 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one?
4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 330.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136561957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).