7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C18H19ClN4O2 — CID 129077224

IUPAC7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIInChI=1S/C18H19ClN4O2/c19-15-10-21-18(22-13-4-7-25-8-5-13)23-16(15)12-2-1-11-3-6-20-17(24)14(11)9-12/h1-2,9-10,13H,3-8H2,(H,20,24)(H,21,22,23)
InChIKeyKIIYIIKQDDRKIH-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.67
Rot. Bonds3

About 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 129077224) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID129077224
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIInChI=1S/C18H19ClN4O2/c19-15-10-21-18(22-13-4-7-25-8-5-13)23-16(15)12-2-1-11-3-6-20-17(24)14(11)9-12/h1-2,9-10,13H,3-8H2,(H,20,24)(H,21,22,23)
InChIKeyKIIYIIKQDDRKIH-UHFFFAOYSA-N
XLogP2.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
CID 129077798
N-Cyclopropyl-4-Methyl-3-[8-Methyl-7-Oxo-2-(Tetrahydro-2h-Pyran-4-Ylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]benzamide
CID 25016226
(2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 118948181
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
6-[5-Chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
CID 129053223
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 129053289
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 129053305
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
CID 129077199
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077220
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077486
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
CID 129077836
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
CID 134129123

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 129077224) is 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21.
What is the InChIKey of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is KIIYIIKQDDRKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-15-10-21-18(22-13-4-7-25-8-5-13)23-16(15)12-2-1-11-3-6-20-17(24)14(11)9-12/h1-2,9-10,13H,3-8H2,(H,20,24)(H,21,22,23).
What are the key properties of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 358.83 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 129077224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).