3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide

C16H29N5O2 — CID 59388548

IUPAC3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide
SMILESCCCCNC(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1
InChIInChI=1S/C16H29N5O2/c1-4-5-8-18-15(23)21-9-6-7-12(11-21)16(2)10-13(22)20(3)14(17)19-16/h12H,4-11H2,1-3H3,(H2,17,19)(H,18,23)/t12?,16-/m0/s1
InChIKeyLDYODQCUSAIBEV-INSVYWFGSA-N
MW323.44 g/mol
LogP1.14
Rot. Bonds4

About 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide

3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide (PubChem CID 59388548) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide
PubChem CID59388548
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide
SMILESCCCCNC(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1
InChIInChI=1S/C16H29N5O2/c1-4-5-8-18-15(23)21-9-6-7-12(11-21)16(2)10-13(22)20(3)14(17)19-16/h12H,4-11H2,1-3H3,(H2,17,19)(H,18,23)/t12?,16-/m0/s1
InChIKeyLDYODQCUSAIBEV-INSVYWFGSA-N
XLogP1.14
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide?
The IUPAC name of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide (CID 59388548) is 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide?
The canonical SMILES for 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide is CCCCNC(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.
What is the InChIKey of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide?
The InChIKey is LDYODQCUSAIBEV-INSVYWFGSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-4-5-8-18-15(23)21-9-6-7-12(11-21)16(2)10-13(22)20(3)14(17)19-16/h12H,4-11H2,1-3H3,(H2,17,19)(H,18,23)/t12?,16-/m0/s1.
What are the key properties of 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide?
3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-butylpiperidine-1-carboxamide is sourced from PubChem (CID 59388548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).