1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea

C17H16N4O2 — CID 23607565

IUPAC1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1cnc2ccccn2c1=O
InChIInChI=1S/C17H16N4O2/c22-16-14(12-19-15-8-4-5-11-21(15)16)20-17(23)18-10-9-13-6-2-1-3-7-13/h1-8,11-12H,9-10H2,(H2,18,20,23)
InChIKeyTXNBNECXFVSSKK-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.06
Rot. Bonds4

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

1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea (PubChem CID 23607565) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea
PubChem CID23607565
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1cnc2ccccn2c1=O
InChIInChI=1S/C17H16N4O2/c22-16-14(12-19-15-8-4-5-11-21(15)16)20-17(23)18-10-9-13-6-2-1-3-7-13/h1-8,11-12H,9-10H2,(H2,18,20,23)
InChIKeyTXNBNECXFVSSKK-UHFFFAOYSA-N
XLogP2.06
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea (CID 23607565) is 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1cnc2ccccn2c1=O.
What is the InChIKey of 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea?
The InChIKey is TXNBNECXFVSSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-16-14(12-19-15-8-4-5-11-21(15)16)20-17(23)18-10-9-13-6-2-1-3-7-13/h1-8,11-12H,9-10H2,(H2,18,20,23).
What are the key properties of 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea?
1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea has a molecular weight of 308.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 23607565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).