N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C22H21N5O3 — CID 92604345

IUPACN-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCOc1cccc([C@@H](NC(=O)Cc2c(C)nc3nc[nH]n3c2=O)c2ccccc2)c1
InChIInChI=1S/C22H21N5O3/c1-14-18(21(29)27-22(25-14)23-13-24-27)12-19(28)26-20(15-7-4-3-5-8-15)16-9-6-10-17(11-16)30-2/h3-11,13,20H,12H2,1-2H3,(H,26,28)(H,23,24,25)/t20-/m0/s1
InChIKeyRPAOCWXQVYMLCA-FQEVSTJZSA-N
MW403.44 g/mol
LogP2.18
Rot. Bonds6

About N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 92604345) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID92604345
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCOc1cccc([C@@H](NC(=O)Cc2c(C)nc3nc[nH]n3c2=O)c2ccccc2)c1
InChIInChI=1S/C22H21N5O3/c1-14-18(21(29)27-22(25-14)23-13-24-27)12-19(28)26-20(15-7-4-3-5-8-15)16-9-6-10-17(11-16)30-2/h3-11,13,20H,12H2,1-2H3,(H,26,28)(H,23,24,25)/t20-/m0/s1
InChIKeyRPAOCWXQVYMLCA-FQEVSTJZSA-N
XLogP2.18
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
CID 91640715
N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 154857907
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylpropyl)propanamide
CID 20863883
2-(2,4-dimethylquinolin-3-yl)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 40645687
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 86916761
N-[(R)-(3-methoxyphenyl)-phenylmethyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 51587763
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
2-(2,4-dimethoxyphenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 9464338
N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 51591501
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(3-methoxyphenyl)propanamide
CID 24666701
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 92612949

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 92604345) is N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is COc1cccc([C@@H](NC(=O)Cc2c(C)nc3nc[nH]n3c2=O)c2ccccc2)c1.
What is the InChIKey of N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is RPAOCWXQVYMLCA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-18(21(29)27-22(25-14)23-13-24-27)12-19(28)26-20(15-7-4-3-5-8-15)16-9-6-10-17(11-16)30-2/h3-11,13,20H,12H2,1-2H3,(H,26,28)(H,23,24,25)/t20-/m0/s1.
What are the key properties of N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 92604345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).