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

C27H23Cl2N5O2 — CID 136713073

IUPAC(7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2ncnc2N1
InChIInChI=1S/C27H23Cl2N5O2/c1-17-24(26(35)30-14-18-5-3-2-4-6-18)25(34-27(33-17)31-16-32-34)19-8-11-22(12-9-19)36-15-20-7-10-21(28)13-23(20)29/h2-13,16,25H,14-15H2,1H3,(H,30,35)(H,31,32,33)/t25-/m0/s1
InChIKeyJEOQKMKFLXQIRS-VWLOTQADSA-N
MW520.42 g/mol
LogP5.77
Rot. Bonds7

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

(7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136713073) has the molecular formula C27H23Cl2N5O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136713073
Molecular FormulaC27H23Cl2N5O2
Molecular Weight520.42 g/mol
Exact Mass519.12
IUPAC Name(7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2ncnc2N1
InChIInChI=1S/C27H23Cl2N5O2/c1-17-24(26(35)30-14-18-5-3-2-4-6-18)25(34-27(33-17)31-16-32-34)19-8-11-22(12-9-19)36-15-20-7-10-21(28)13-23(20)29/h2-13,16,25H,14-15H2,1H3,(H,30,35)(H,31,32,33)/t25-/m0/s1
InChIKeyJEOQKMKFLXQIRS-VWLOTQADSA-N
XLogP5.77
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578796
(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712859
(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)-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
7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643626
benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825653
7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662511
(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
(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
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992995
(7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136713165

Frequently Asked Questions

What is the IUPAC name of (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136713073) is (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2ncnc2N1.
What is the InChIKey of (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JEOQKMKFLXQIRS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23Cl2N5O2/c1-17-24(26(35)30-14-18-5-3-2-4-6-18)25(34-27(33-17)31-16-32-34)19-8-11-22(12-9-19)36-15-20-7-10-21(28)13-23(20)29/h2-13,16,25H,14-15H2,1H3,(H,30,35)(H,31,32,33)/t25-/m0/s1.
What are the key properties of (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 520.42 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136713073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).