(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22ClN5O3 — CID 136712949

IUPAC(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C)cc2)c(OC)cc1Cl
InChIInChI=1S/C22H22ClN5O3/c1-12-5-7-14(8-6-12)20-19(13(2)26-22-24-11-25-28(20)22)21(29)27-16-10-17(30-3)15(23)9-18(16)31-4/h5-11,20H,1-4H3,(H,27,29)(H,24,25,26)/t20-/m0/s1
InChIKeyVRNJIRBDRIEAOD-FQEVSTJZSA-N
MW439.90 g/mol
LogP4.18
Rot. Bonds5

About (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136712949) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136712949
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C)cc2)c(OC)cc1Cl
InChIInChI=1S/C22H22ClN5O3/c1-12-5-7-14(8-6-12)20-19(13(2)26-22-24-11-25-28(20)22)21(29)27-16-10-17(30-3)15(23)9-18(16)31-4/h5-11,20H,1-4H3,(H,27,29)(H,24,25,26)/t20-/m0/s1
InChIKeyVRNJIRBDRIEAOD-FQEVSTJZSA-N
XLogP4.18
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136717041
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2971725
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800181
N-(4-chloro-2,5-dimethoxyphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578807
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800038
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137156643
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578873
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800065
N-(2-methoxy-5-methylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656619
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800183
5-methyl-N-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805109
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712910

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136712949) is (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C)cc2)c(OC)cc1Cl.
What is the InChIKey of (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VRNJIRBDRIEAOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-12-5-7-14(8-6-12)20-19(13(2)26-22-24-11-25-28(20)22)21(29)27-16-10-17(30-3)15(23)9-18(16)31-4/h5-11,20H,1-4H3,(H,27,29)(H,24,25,26)/t20-/m0/s1.
What are the key properties of (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136712949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).