4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one

C11H17N5O3 — CID 135709669

IUPAC4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCN1CCC(N(C)c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H17N5O3/c1-14-5-3-8(4-6-14)15(2)10-9(16(18)19)11(17)13-7-12-10/h7-8H,3-6H2,1-2H3,(H,12,13,17)
InChIKeyUOSVJFAWTPVRGT-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.21
Rot. Bonds3

About 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one

4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135709669) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135709669
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCN1CCC(N(C)c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H17N5O3/c1-14-5-3-8(4-6-14)15(2)10-9(16(18)19)11(17)13-7-12-10/h7-8H,3-6H2,1-2H3,(H,12,13,17)
InChIKeyUOSVJFAWTPVRGT-UHFFFAOYSA-N
XLogP0.21
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one (CID 135709669) is 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one is CN1CCC(N(C)c2nc[nH]c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is UOSVJFAWTPVRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-14-5-3-8(4-6-14)15(2)10-9(16(18)19)11(17)13-7-12-10/h7-8H,3-6H2,1-2H3,(H,12,13,17).
What are the key properties of 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one?
4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 267.29 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135709669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).