3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one

C17H17ClN4O2 — CID 141432094

IUPAC3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCNCCCOc1ccc(-c2ccc3ncc(Cl)c(=O)n3c2)cn1
InChIInChI=1S/C17H17ClN4O2/c1-19-7-2-8-24-16-6-4-12(9-21-16)13-3-5-15-20-10-14(18)17(23)22(15)11-13/h3-6,9-11,19H,2,7-8H2,1H3
InChIKeyUNEMEZXTCJJHEM-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.40
Rot. Bonds6

About 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one

3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 141432094) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID141432094
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCNCCCOc1ccc(-c2ccc3ncc(Cl)c(=O)n3c2)cn1
InChIInChI=1S/C17H17ClN4O2/c1-19-7-2-8-24-16-6-4-12(9-21-16)13-3-5-15-20-10-14(18)17(23)22(15)11-13/h3-6,9-11,19H,2,7-8H2,1H3
InChIKeyUNEMEZXTCJJHEM-UHFFFAOYSA-N
XLogP2.40
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one (CID 141432094) is 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one is CNCCCOc1ccc(-c2ccc3ncc(Cl)c(=O)n3c2)cn1.
What is the InChIKey of 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UNEMEZXTCJJHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-19-7-2-8-24-16-6-4-12(9-21-16)13-3-5-15-20-10-14(18)17(23)22(15)11-13/h3-6,9-11,19H,2,7-8H2,1H3.
What are the key properties of 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one?
3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 344.80 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[6-[3-(methylamino)propoxy]-3-pyridinyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 141432094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).