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

C26H21Cl2N5O2 — CID 136713011

IUPAC(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n2ncnc2N1
InChIInChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-19-5-3-2-4-6-19)24(33-26(31-16)29-15-30-33)18-8-10-20(11-9-18)35-14-17-7-12-21(27)22(28)13-17/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m0/s1
InChIKeyUAXPGZHYRRHENB-DEOSSOPVSA-N
MW506.39 g/mol
LogP6.09
Rot. Bonds6

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

(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136713011) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136713011
Molecular FormulaC26H21Cl2N5O2
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n2ncnc2N1
InChIInChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-19-5-3-2-4-6-19)24(33-26(31-16)29-15-30-33)18-8-10-20(11-9-18)35-14-17-7-12-21(27)22(28)13-17/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m0/s1
InChIKeyUAXPGZHYRRHENB-DEOSSOPVSA-N
XLogP6.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712997
(7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712927
7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578769
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
(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
7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825300
7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662194
(7R)-N-benzyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712937
(7R)-7-(4-hexoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135816798
(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800150
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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136713011) is (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n2ncnc2N1.
What is the InChIKey of (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UAXPGZHYRRHENB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-19-5-3-2-4-6-19)24(33-26(31-16)29-15-30-33)18-8-10-20(11-9-18)35-14-17-7-12-21(27)22(28)13-17/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m0/s1.
What are the key properties of (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136713011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).