1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C22H21ClN4O3 — CID 135795090

IUPAC1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O3/c1-13-20(14(2)28)21(27-22(26-13)24-12-25-27)16-6-9-18(19(10-16)29-3)30-11-15-4-7-17(23)8-5-15/h4-10,12,21H,11H2,1-3H3,(H,24,25,26)/t21-/m0/s1
InChIKeyHIJNJUMUJMOUEO-NRFANRHFSA-N
MW424.89 g/mol
LogP4.40
Rot. Bonds6

About 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135795090) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135795090
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O3/c1-13-20(14(2)28)21(27-22(26-13)24-12-25-27)16-6-9-18(19(10-16)29-3)30-11-15-4-7-17(23)8-5-15/h4-10,12,21H,11H2,1-3H3,(H,24,25,26)/t21-/m0/s1
InChIKeyHIJNJUMUJMOUEO-NRFANRHFSA-N
XLogP4.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

1-[(7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732994
1-[7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5015945
1-[(7R)-7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135912835
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136833650
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
benzyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825377
7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643640
propan-2-yl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135838725
(7S)-N-(2-methoxyphenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767659
7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643618
(7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136668466

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135795090) is 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is HIJNJUMUJMOUEO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-20(14(2)28)21(27-22(26-13)24-12-25-27)16-6-9-18(19(10-16)29-3)30-11-15-4-7-17(23)8-5-15/h4-10,12,21H,11H2,1-3H3,(H,24,25,26)/t21-/m0/s1.
What are the key properties of 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 424.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135795090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).