1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide

C14H12N4O2 — CID 110690484

IUPAC1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)Nc2ncccn2)Cc2ccccc21
InChIInChI=1S/C14H12N4O2/c19-12-10-5-2-1-4-9(10)8-11(17-12)13(20)18-14-15-6-3-7-16-14/h1-7,11H,8H2,(H,17,19)(H,15,16,18,20)
InChIKeyJCLUJKPFJGEMFW-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.77
Rot. Bonds2

About 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide

1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 110690484) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID110690484
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)Nc2ncccn2)Cc2ccccc21
InChIInChI=1S/C14H12N4O2/c19-12-10-5-2-1-4-9(10)8-11(17-12)13(20)18-14-15-6-3-7-16-14/h1-7,11H,8H2,(H,17,19)(H,15,16,18,20)
InChIKeyJCLUJKPFJGEMFW-UHFFFAOYSA-N
XLogP0.77
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-pyrimidin-2-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148592
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690475
N-(2,3-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690503
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506
(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 117076188
methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
CID 110690478
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
N-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690377
N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 157011367

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 110690484) is 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1NC(C(=O)Nc2ncccn2)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is JCLUJKPFJGEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-12-10-5-2-1-4-9(10)8-11(17-12)13(20)18-14-15-6-3-7-16-14/h1-7,11H,8H2,(H,17,19)(H,15,16,18,20).
What are the key properties of 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 268.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 110690484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).