N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C22H20N6O3 — CID 2540428

IUPACN-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nc(C)cc(C)n4n3)cc2)cc1
InChIInChI=1S/C22H20N6O3/c1-13-12-14(2)28-22(23-13)26-19(27-28)21(30)25-16-6-4-15(5-7-16)20(29)24-17-8-10-18(31-3)11-9-17/h4-12H,1-3H3,(H,24,29)(H,25,30)
InChIKeyWPORRHLSKGMNOE-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.25
Rot. Bonds5

About N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2540428) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2540428
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nc(C)cc(C)n4n3)cc2)cc1
InChIInChI=1S/C22H20N6O3/c1-13-12-14(2)28-22(23-13)26-19(27-28)21(30)25-16-6-4-15(5-7-16)20(29)24-17-8-10-18(31-3)11-9-17/h4-12H,1-3H3,(H,24,29)(H,25,30)
InChIKeyWPORRHLSKGMNOE-UHFFFAOYSA-N
XLogP3.25
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
N-(4-methoxyphenyl)-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
CID 9551399
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2512205
2-(4-methoxyphenyl)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532425
N-(4-(4-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 44432315
8-[(4-Methoxyphenyl)amino]-1-methyl-4,5-dihydro-1H-pyrazolo-[4,3-h]quinazoline-3-carboxamide
CID 46887030
N-{4-[(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methoxy]phenyl}benzamide
CID 1959316
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
N'-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-4-methoxybenzohydrazide
CID 7660294
[2-[(2-Methoxybenzoyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407996
11-[(3-Methoxyphenyl)methyl]-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 11849942
N-(4-acetylphenyl)-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16008292

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2540428) is N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nc(C)cc(C)n4n3)cc2)cc1.
What is the InChIKey of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WPORRHLSKGMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-13-12-14(2)28-22(23-13)26-19(27-28)21(30)25-16-6-4-15(5-7-16)20(29)24-17-8-10-18(31-3)11-9-17/h4-12H,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2540428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).