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

C26H30ClN5O3 — CID 144649648

IUPAC7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCC(C)Oc1cc(-c2cnc(NC)nc2)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C26H30ClN5O3/c1-6-16(4)35-21-10-19(17-11-29-26(28-5)30-12-17)18-7-8-32(25(34)22(18)23(21)27)13-20-14(2)9-15(3)31-24(20)33/h9-12,16H,6-8,13H2,1-5H3,(H,31,33)(H,28,29,30)
InChIKeyMRUJNTSCGAIHFK-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.52
Rot. Bonds7

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

7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 144649648) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID144649648
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCC(C)Oc1cc(-c2cnc(NC)nc2)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C26H30ClN5O3/c1-6-16(4)35-21-10-19(17-11-29-26(28-5)30-12-17)18-7-8-32(25(34)22(18)23(21)27)13-20-14(2)9-15(3)31-24(20)33/h9-12,16H,6-8,13H2,1-5H3,(H,31,33)(H,28,29,30)
InChIKeyMRUJNTSCGAIHFK-UHFFFAOYSA-N
XLogP4.52
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one (CID 144649648) is 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one is CCC(C)Oc1cc(-c2cnc(NC)nc2)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2.
What is the InChIKey of 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MRUJNTSCGAIHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-6-16(4)35-21-10-19(17-11-29-26(28-5)30-12-17)18-7-8-32(25(34)22(18)23(21)27)13-20-14(2)9-15(3)31-24(20)33/h9-12,16H,6-8,13H2,1-5H3,(H,31,33)(H,28,29,30).
What are the key properties of 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one?
7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 496.01 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(methylamino)pyrimidin-5-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 144649648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).