9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

C21H23ClN4O2 — CID 66839801

IUPAC9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C(C)Nc2cccc(Cl)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C21H23ClN4O2/c1-14-10-18(15(2)23-17-5-3-4-16(22)11-17)21-24-19(12-20(27)26(21)13-14)25-6-8-28-9-7-25/h3-5,10-13,15,23H,6-9H2,1-2H3
InChIKeyQTZIMOLBWBGHEB-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.67
Rot. Bonds4

About 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 66839801) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID66839801
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C(C)Nc2cccc(Cl)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C21H23ClN4O2/c1-14-10-18(15(2)23-17-5-3-4-16(22)11-17)21-24-19(12-20(27)26(21)13-14)25-6-8-28-9-7-25/h3-5,10-13,15,23H,6-9H2,1-2H3
InChIKeyQTZIMOLBWBGHEB-UHFFFAOYSA-N
XLogP3.67
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (CID 66839801) is 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is Cc1cc(C(C)Nc2cccc(Cl)c2)c2nc(N3CCOCC3)cc(=O)n2c1.
What is the InChIKey of 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QTZIMOLBWBGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-10-18(15(2)23-17-5-3-4-16(22)11-17)21-24-19(12-20(27)26(21)13-14)25-6-8-28-9-7-25/h3-5,10-13,15,23H,6-9H2,1-2H3.
What are the key properties of 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 398.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3-chloroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66839801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).