(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C17H18ClN5O2 — CID 118948181

IUPAC(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
InChIKeyKNBYFXZNSOENGW-LKFCYVNXSA-N
MW359.82 g/mol
LogP2.53
Rot. Bonds3

About (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 118948181) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID118948181
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
InChIKeyKNBYFXZNSOENGW-LKFCYVNXSA-N
XLogP2.53
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
N-(2-Methoxyethyl)-4-[(6-Pyridin-4-Ylquinazolin-2-Yl)amino]benzamide
CID 24891645
2-[5-Chloro-2-(1-ethyl-5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 50942314
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide
CID 58829329
Bisanilinopyrimidine, 9b
CID 70702149
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11612290
3-(2-aminoquinazolin-6-yl)-1-(2-cyclopentylethyl)-4-methylpyridin-2(1H)-one
CID 24879305

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 118948181) is (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C.
What is the InChIKey of (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is KNBYFXZNSOENGW-LKFCYVNXSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1.
What are the key properties of (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 359.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 118948181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).