7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H19ClN6O2 — CID 135656642

IUPAC7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C21H19ClN6O2/c1-12-18(20(30)27-17-6-4-3-5-16(17)22)19(28-21(25-12)23-11-24-28)14-7-9-15(10-8-14)26-13(2)29/h3-11,19H,1-2H3,(H,26,29)(H,27,30)(H,23,24,25)
InChIKeySWJXDTOYXDURLE-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.82
Rot. Bonds4

About 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656642) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135656642
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C21H19ClN6O2/c1-12-18(20(30)27-17-6-4-3-5-16(17)22)19(28-21(25-12)23-11-24-28)14-7-9-15(10-8-14)26-13(2)29/h3-11,19H,1-2H3,(H,26,29)(H,27,30)(H,23,24,25)
InChIKeySWJXDTOYXDURLE-UHFFFAOYSA-N
XLogP3.82
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4160592
N-(2-chlorophenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656641
N-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656636
5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4602449
(7R)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712923
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
methyl 4-[(7S)-6-[(4-chlorophenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 2223325
(7R)-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1265888
N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155811313
(7R)-N-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137030543

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656642) is 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3ncnn32)cc1.
What is the InChIKey of 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SWJXDTOYXDURLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-12-18(20(30)27-17-6-4-3-5-16(17)22)19(28-21(25-12)23-11-24-28)14-7-9-15(10-8-14)26-13(2)29/h3-11,19H,1-2H3,(H,26,29)(H,27,30)(H,23,24,25).
What are the key properties of 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).