(4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one

C22H22N4O — CID 95135697

IUPAC(4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cccc(-c2ncc([C@H]3CC(=O)Nc4cc(N(C)C)ccc43)cn2)c1
InChIInChI=1S/C22H22N4O/c1-14-5-4-6-15(9-14)22-23-12-16(13-24-22)19-11-21(27)25-20-10-17(26(2)3)7-8-18(19)20/h4-10,12-13,19H,11H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyXFKGZVNMQPSCFB-LJQANCHMSA-N
MW358.45 g/mol
LogP3.99
Rot. Bonds3

About (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one

(4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 95135697) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID95135697
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cccc(-c2ncc([C@H]3CC(=O)Nc4cc(N(C)C)ccc43)cn2)c1
InChIInChI=1S/C22H22N4O/c1-14-5-4-6-15(9-14)22-23-12-16(13-24-22)19-11-21(27)25-20-10-17(26(2)3)7-8-18(19)20/h4-10,12-13,19H,11H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyXFKGZVNMQPSCFB-LJQANCHMSA-N
XLogP3.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(dimethylamino)-4-[3-[(dimethylamino)methyl]phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 170511743
4-(2,3-difluorophenyl)-7-(dimethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 169410909
7-methyl-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 105499107
7-(dimethylamino)-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 169412411
2-[3-[7-(dimethylamino)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]phenoxy]acetamide
CID 171386518
4-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2964923
(4R)-7-(dimethylamino)-4-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 95127758
2-[2-[(4S)-7-(dimethylamino)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]phenoxy]acetic acid
CID 95133159
4-(4-acetyl-1-methylpyrrol-2-yl)-7-(dimethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 170502916
7-(dimethylamino)-4-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 171387376
9-[4-(dimethylamino)-2-methylphenyl]-1,6,8,9-tetrahydropyrazolo[5,4-f]quinolin-7-one
CID 170508995
7-(dimethylamino)-4-[2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 171385906

Frequently Asked Questions

What is the IUPAC name of (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one (CID 95135697) is (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one is Cc1cccc(-c2ncc([C@H]3CC(=O)Nc4cc(N(C)C)ccc43)cn2)c1.
What is the InChIKey of (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XFKGZVNMQPSCFB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-5-4-6-15(9-14)22-23-12-16(13-24-22)19-11-21(27)25-20-10-17(26(2)3)7-8-18(19)20/h4-10,12-13,19H,11H2,1-3H3,(H,25,27)/t19-/m1/s1.
What are the key properties of (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 358.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(dimethylamino)-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 95135697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).