6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one

C21H23ClN4O3 — CID 167628929

IUPAC6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
SMILESCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(C)ncc3Cl)ccc21
InChIInChI=1S/C21H23ClN4O3/c1-4-8-26-18-7-6-15(25-20-17(22)11-23-13(3)24-20)9-14(18)10-19(21(26)28)29-12-16(27)5-2/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,23,24,25)
InChIKeyXUPNXKILRIOMBJ-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.26
Rot. Bonds8

About 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one

6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one (PubChem CID 167628929) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one.

Molecular Properties

Compound Name6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
PubChem CID167628929
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
SMILESCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(C)ncc3Cl)ccc21
InChIInChI=1S/C21H23ClN4O3/c1-4-8-26-18-7-6-15(25-20-17(22)11-23-13(3)24-20)9-14(18)10-19(21(26)28)29-12-16(27)5-2/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,23,24,25)
InChIKeyXUPNXKILRIOMBJ-UHFFFAOYSA-N
XLogP4.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628928
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167702296
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
CID 167613201
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one
CID 167686753
1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
CID 167660493
2-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 167692808
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
CID 135137773
6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558888
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167601504
6-[[5-chloro-2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167532311
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
The IUPAC name of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one (CID 167628929) is 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one.
What is the SMILES notation for 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
The canonical SMILES for 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one is CCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(C)ncc3Cl)ccc21.
What is the InChIKey of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
The InChIKey is XUPNXKILRIOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-4-8-26-18-7-6-15(25-20-17(22)11-23-13(3)24-20)9-14(18)10-19(21(26)28)29-12-16(27)5-2/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,23,24,25).
What are the key properties of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one has a molecular weight of 414.89 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one is sourced from PubChem (CID 167628929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).