N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide

C22H21ClN4O2 — CID 91903911

IUPACN-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21ClN4O2/c1-15-12-21(29)27(14-20(28)25-19-8-6-18(23)7-9-19)22(24-15)26-11-10-16-4-2-3-5-17(16)13-26/h2-9,12H,10-11,13-14H2,1H3,(H,25,28)
InChIKeyQQPVNNXEHGPNNU-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.41
Rot. Bonds4

About N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide

N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 91903911) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
PubChem CID91903911
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21ClN4O2/c1-15-12-21(29)27(14-20(28)25-19-8-6-18(23)7-9-19)22(24-15)26-11-10-16-4-2-3-5-17(16)13-26/h2-9,12H,10-11,13-14H2,1H3,(H,25,28)
InChIKeyQQPVNNXEHGPNNU-UHFFFAOYSA-N
XLogP3.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (CID 91903911) is N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is Cc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N2CCc3ccccc3C2)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is QQPVNNXEHGPNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-15-12-21(29)27(14-20(28)25-19-8-6-18(23)7-9-19)22(24-15)26-11-10-16-4-2-3-5-17(16)13-26/h2-9,12H,10-11,13-14H2,1H3,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 408.89 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 91903911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).