1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea

C12H13ClN4O3 — CID 90670929

IUPAC1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cnc2ccc(Cl)cn2c1=O
InChIInChI=1S/C12H13ClN4O3/c1-20-5-4-14-12(19)16-9-6-15-10-3-2-8(13)7-17(10)11(9)18/h2-3,6-7H,4-5H2,1H3,(H2,14,16,19)
InChIKeyFHDNNEYYFSPURY-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.12
Rot. Bonds4

About 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea

1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea (PubChem CID 90670929) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea
PubChem CID90670929
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cnc2ccc(Cl)cn2c1=O
InChIInChI=1S/C12H13ClN4O3/c1-20-5-4-14-12(19)16-9-6-15-10-3-2-8(13)7-17(10)11(9)18/h2-3,6-7H,4-5H2,1H3,(H2,14,16,19)
InChIKeyFHDNNEYYFSPURY-UHFFFAOYSA-N
XLogP1.12
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea?
The IUPAC name of 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea (CID 90670929) is 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cnc2ccc(Cl)cn2c1=O.
What is the InChIKey of 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea?
The InChIKey is FHDNNEYYFSPURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-20-5-4-14-12(19)16-9-6-15-10-3-2-8(13)7-17(10)11(9)18/h2-3,6-7H,4-5H2,1H3,(H2,14,16,19).
What are the key properties of 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea?
1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea has a molecular weight of 296.71 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(2-methoxyethyl)urea is sourced from PubChem (CID 90670929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).