7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C21H24ClN3O3 — CID 50787841

IUPAC7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C21H24ClN3O3/c1-4-9-24(12-15-5-7-18(27-2)19(10-15)28-3)14-17-11-21(26)25-13-16(22)6-8-20(25)23-17/h5-8,10-11,13H,4,9,12,14H2,1-3H3
InChIKeyIPIWPNFMGGZOPE-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.78
Rot. Bonds8

About 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 50787841) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID50787841
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C21H24ClN3O3/c1-4-9-24(12-15-5-7-18(27-2)19(10-15)28-3)14-17-11-21(26)25-13-16(22)6-8-20(25)23-17/h5-8,10-11,13H,4,9,12,14H2,1-3H3
InChIKeyIPIWPNFMGGZOPE-UHFFFAOYSA-N
XLogP3.78
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 50787841) is 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is CCCN(Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IPIWPNFMGGZOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-4-9-24(12-15-5-7-18(27-2)19(10-15)28-3)14-17-11-21(26)25-13-16(22)6-8-20(25)23-17/h5-8,10-11,13H,4,9,12,14H2,1-3H3.
What are the key properties of 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 401.89 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 50787841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).