2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H21Cl2N5O2 — CID 135710022

IUPAC2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(Cl)c(Cl)c3)nc2N1
InChIInChI=1S/C26H21Cl2N5O2/c1-15-22(24(29)34)23(17-7-10-19(11-8-17)35-14-16-5-3-2-4-6-16)33-26(30-15)31-25(32-33)18-9-12-20(27)21(28)13-18/h2-13,23H,14H2,1H3,(H2,29,34)(H,30,31,32)
InChIKeyUYMBXDFTMHGHFU-UHFFFAOYSA-N
MW506.39 g/mol
LogP5.61
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135710022) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135710022
Molecular FormulaC26H21Cl2N5O2
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(Cl)c(Cl)c3)nc2N1
InChIInChI=1S/C26H21Cl2N5O2/c1-15-22(24(29)34)23(17-7-10-19(11-8-17)35-14-16-5-3-2-4-6-16)33-26(30-15)31-25(32-33)18-9-12-20(27)21(28)13-18/h2-13,23H,14H2,1H3,(H2,29,34)(H,30,31,32)
InChIKeyUYMBXDFTMHGHFU-UHFFFAOYSA-N
XLogP5.61
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135839046
(7S)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744409
(7R)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744410
7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849983
2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135719431
2-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575561
5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594237
benzyl (7S)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135884910
7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135736872
(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711295
(7S)-7-(4-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181536

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135710022) is 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(Cl)c(Cl)c3)nc2N1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UYMBXDFTMHGHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c1-15-22(24(29)34)23(17-7-10-19(11-8-17)35-14-16-5-3-2-4-6-16)33-26(30-15)31-25(32-33)18-9-12-20(27)21(28)13-18/h2-13,23H,14H2,1H3,(H2,29,34)(H,30,31,32).
What are the key properties of 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135710022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).