3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one

C14H12ClN3O — CID 53376674

IUPAC3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one
SMILESCc1ccc2c(c1)ncc1c(=O)n(CCCl)cnc12
InChIInChI=1S/C14H12ClN3O/c1-9-2-3-10-12(6-9)16-7-11-13(10)17-8-18(5-4-15)14(11)19/h2-3,6-8H,4-5H2,1H3
InChIKeyXDKBVMBVWUQNCH-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one

3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one (PubChem CID 53376674) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one
PubChem CID53376674
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one
SMILESCc1ccc2c(c1)ncc1c(=O)n(CCCl)cnc12
InChIInChI=1S/C14H12ClN3O/c1-9-2-3-10-12(6-9)16-7-11-13(10)17-8-18(5-4-15)14(11)19/h2-3,6-8H,4-5H2,1H3
InChIKeyXDKBVMBVWUQNCH-UHFFFAOYSA-N
XLogP2.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
CID 53375699
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664445
3-(2-aminoethyl)-7-methylquinazolin-4-one
CID 117264406
3-(2-hydroxyethyl)-7-methylquinazolin-4-one
CID 117264165
3-(7-methyl-4-oxoquinazolin-3-yl)propanoic acid
CID 117264503
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methylpyrimido[5,4-c]quinolin-4-one
CID 53375700
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56676420
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664947
3-(2-hydroxypropyl)-7-methylquinazolin-4-one
CID 117264166
7-fluoro-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 40743657
3-ethyl-6-methylquinazolin-4-one
CID 70641598

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one?
The IUPAC name of 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one (CID 53376674) is 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one is Cc1ccc2c(c1)ncc1c(=O)n(CCCl)cnc12.
What is the InChIKey of 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one?
The InChIKey is XDKBVMBVWUQNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-9-2-3-10-12(6-9)16-7-11-13(10)17-8-18(5-4-15)14(11)19/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one?
3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one has a molecular weight of 273.72 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one is sourced from PubChem (CID 53376674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).