6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C20H18ClN5O2 — CID 118905681

IUPAC6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2Cl)c1
InChIInChI=1S/C20H18ClN5O2/c1-28-15-4-2-3-13(10-15)23-19-16(21)11-22-20(26-19)24-14-6-7-17-12(9-14)5-8-18(27)25-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyDZHCZKRHTJKETO-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.51
Rot. Bonds5

About 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905681) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905681
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2Cl)c1
InChIInChI=1S/C20H18ClN5O2/c1-28-15-4-2-3-13(10-15)23-19-16(21)11-22-20(26-19)24-14-6-7-17-12(9-14)5-8-18(27)25-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyDZHCZKRHTJKETO-UHFFFAOYSA-N
XLogP4.51
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118905681) is 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2Cl)c1.
What is the InChIKey of 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DZHCZKRHTJKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-28-15-4-2-3-13(10-15)23-19-16(21)11-22-20(26-19)24-14-6-7-17-12(9-14)5-8-18(27)25-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 395.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).