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

C20H21ClN4O3 — CID 167628928

IUPAC6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
SMILESCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3ncncc3Cl)ccc21
InChIInChI=1S/C20H21ClN4O3/c1-3-7-25-17-6-5-14(24-19-16(21)10-22-12-23-19)8-13(17)9-18(20(25)27)28-11-15(26)4-2/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,22,23,24)
InChIKeyRVSWURFPMRCVSC-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.96
Rot. Bonds8

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

6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one (PubChem CID 167628928) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one.

Molecular Properties

Compound Name6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
PubChem CID167628928
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
SMILESCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3ncncc3Cl)ccc21
InChIInChI=1S/C20H21ClN4O3/c1-3-7-25-17-6-5-14(24-19-16(21)10-22-12-23-19)8-13(17)9-18(20(25)27)28-11-15(26)4-2/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,22,23,24)
InChIKeyRVSWURFPMRCVSC-UHFFFAOYSA-N
XLogP3.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
The IUPAC name of 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one (CID 167628928) is 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one.
What is the SMILES notation for 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
The canonical SMILES for 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one is CCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3ncncc3Cl)ccc21.
What is the InChIKey of 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
The InChIKey is RVSWURFPMRCVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-3-7-25-17-6-5-14(24-19-16(21)10-22-12-23-19)8-13(17)9-18(20(25)27)28-11-15(26)4-2/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,22,23,24).
What are the key properties of 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one?
6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one has a molecular weight of 400.87 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one is sourced from PubChem (CID 167628928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).