8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one

C22H21ClN4O3 — CID 154949397

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2cncnc2)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C22H21ClN4O3/c1-12-6-13(2)26-21(28)17(12)10-27-5-4-15-16(14-8-24-11-25-9-14)7-18(30-3)20(23)19(15)22(27)29/h6-9,11H,4-5,10H2,1-3H3,(H,26,28)
InChIKeyXZHNEOXQSUOEMH-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.31
Rot. Bonds4

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 154949397) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one
PubChem CID154949397
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2cncnc2)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C22H21ClN4O3/c1-12-6-13(2)26-21(28)17(12)10-27-5-4-15-16(14-8-24-11-25-9-14)7-18(30-3)20(23)19(15)22(27)29/h6-9,11H,4-5,10H2,1-3H3,(H,26,28)
InChIKeyXZHNEOXQSUOEMH-UHFFFAOYSA-N
XLogP3.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one (CID 154949397) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one is COc1cc(-c2cncnc2)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is XZHNEOXQSUOEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12-6-13(2)26-21(28)17(12)10-27-5-4-15-16(14-8-24-11-25-9-14)7-18(30-3)20(23)19(15)22(27)29/h6-9,11H,4-5,10H2,1-3H3,(H,26,28).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 424.89 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154949397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).