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

C25H28ClN5O3 — CID 90233802

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCNc1ncc(-c2cc(OC(C)C)c(Cl)c3c2CCN(Cc2c(C)cc(C)[nH]c2=O)C3=O)cn1
InChIInChI=1S/C25H28ClN5O3/c1-13(2)34-20-9-18(16-10-28-25(27-5)29-11-16)17-6-7-31(24(33)21(17)22(20)26)12-19-14(3)8-15(4)30-23(19)32/h8-11,13H,6-7,12H2,1-5H3,(H,30,32)(H,27,28,29)
InChIKeyQQSGKGSYKMRBLJ-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.13
Rot. Bonds6

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233802) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233802
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCNc1ncc(-c2cc(OC(C)C)c(Cl)c3c2CCN(Cc2c(C)cc(C)[nH]c2=O)C3=O)cn1
InChIInChI=1S/C25H28ClN5O3/c1-13(2)34-20-9-18(16-10-28-25(27-5)29-11-16)17-6-7-31(24(33)21(17)22(20)26)12-19-14(3)8-15(4)30-23(19)32/h8-11,13H,6-7,12H2,1-5H3,(H,30,32)(H,27,28,29)
InChIKeyQQSGKGSYKMRBLJ-UHFFFAOYSA-N
XLogP4.13
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233802) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is CNc1ncc(-c2cc(OC(C)C)c(Cl)c3c2CCN(Cc2c(C)cc(C)[nH]c2=O)C3=O)cn1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is QQSGKGSYKMRBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-13(2)34-20-9-18(16-10-28-25(27-5)29-11-16)17-6-7-31(24(33)21(17)22(20)26)12-19-14(3)8-15(4)30-23(19)32/h8-11,13H,6-7,12H2,1-5H3,(H,30,32)(H,27,28,29).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 481.98 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-[2-(methylamino)pyrimidin-5-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).