N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C22H23ClN4O3 — CID 54676259

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccccc3N(C)C)n(C)c(=O)c2O)cc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-13-9-10-14(11-16(13)23)12-24-21(29)18-19(28)22(30)27(4)20(25-18)15-7-5-6-8-17(15)26(2)3/h5-11,28H,12H2,1-4H3,(H,24,29)
InChIKeyQLPUAGHODMPUNE-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.11
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54676259) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54676259
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccccc3N(C)C)n(C)c(=O)c2O)cc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-13-9-10-14(11-16(13)23)12-24-21(29)18-19(28)22(30)27(4)20(25-18)15-7-5-6-8-17(15)26(2)3/h5-11,28H,12H2,1-4H3,(H,24,29)
InChIKeyQLPUAGHODMPUNE-UHFFFAOYSA-N
XLogP3.11
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54676259) is N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccccc3N(C)C)n(C)c(=O)c2O)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is QLPUAGHODMPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13-9-10-14(11-16(13)23)12-24-21(29)18-19(28)22(30)27(4)20(25-18)15-7-5-6-8-17(15)26(2)3/h5-11,28H,12H2,1-4H3,(H,24,29).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54676259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).