1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea

C15H17N5O2 — CID 90670940

IUPAC1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
SMILESCC(C)C[C@@H](C#N)NC(=O)Nc1cnc2ccccn2c1=O
InChIInChI=1S/C15H17N5O2/c1-10(2)7-11(8-16)18-15(22)19-12-9-17-13-5-3-4-6-20(13)14(12)21/h3-6,9-11H,7H2,1-2H3,(H2,18,19,22)/t11-/m0/s1
InChIKeySCPUPOUGGSXPIO-NSHDSACASA-N
MW299.33 g/mol
LogP1.75
Rot. Bonds4

About 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea

1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea (PubChem CID 90670940) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
PubChem CID90670940
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
SMILESCC(C)C[C@@H](C#N)NC(=O)Nc1cnc2ccccn2c1=O
InChIInChI=1S/C15H17N5O2/c1-10(2)7-11(8-16)18-15(22)19-12-9-17-13-5-3-4-6-20(13)14(12)21/h3-6,9-11H,7H2,1-2H3,(H2,18,19,22)/t11-/m0/s1
InChIKeySCPUPOUGGSXPIO-NSHDSACASA-N
XLogP1.75
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea?
The IUPAC name of 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea (CID 90670940) is 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea.
What is the SMILES notation for 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea?
The canonical SMILES for 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea is CC(C)C[C@@H](C#N)NC(=O)Nc1cnc2ccccn2c1=O.
What is the InChIKey of 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea?
The InChIKey is SCPUPOUGGSXPIO-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N5O2/c1-10(2)7-11(8-16)18-15(22)19-12-9-17-13-5-3-4-6-20(13)14(12)21/h3-6,9-11H,7H2,1-2H3,(H2,18,19,22)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea?
1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea has a molecular weight of 299.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-3-methylbutyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea is sourced from PubChem (CID 90670940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).