5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one

C21H23N5O2 — CID 121198483

IUPAC5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c(=O)c1C
InChIInChI=1S/C21H23N5O2/c1-14-15(2)22-13-26(21(14)28)12-20(27)25-10-16-6-4-5-7-18(16)19(11-25)17-8-23-24(3)9-17/h4-9,13,19H,10-12H2,1-3H3
InChIKeyVHHZIKXCWJUIJZ-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.77
Rot. Bonds3

About 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one (PubChem CID 121198483) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one
PubChem CID121198483
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c(=O)c1C
InChIInChI=1S/C21H23N5O2/c1-14-15(2)22-13-26(21(14)28)12-20(27)25-10-16-6-4-5-7-18(16)19(11-25)17-8-23-24(3)9-17/h4-9,13,19H,10-12H2,1-3H3
InChIKeyVHHZIKXCWJUIJZ-UHFFFAOYSA-N
XLogP1.77
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one (CID 121198483) is 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one?
The InChIKey is VHHZIKXCWJUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-15(2)22-13-26(21(14)28)12-20(27)25-10-16-6-4-5-7-18(16)19(11-25)17-8-23-24(3)9-17/h4-9,13,19H,10-12H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one has a molecular weight of 377.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 121198483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).