(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

C28H26ClN5O4 — CID 136800038

IUPAC(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
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)c(OC)cc1Cl
InChIInChI=1S/C28H26ClN5O4/c1-17-25(27(35)33-22-14-23(36-2)21(29)13-24(22)37-3)26(34-28(32-17)30-16-31-34)19-9-11-20(12-10-19)38-15-18-7-5-4-6-8-18/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t26-/m1/s1
InChIKeyORYOUBLEMBCOMR-AREMUKBSSA-N
MW532.00 g/mol
LogP5.46
Rot. Bonds8

About (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

(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 (PubChem CID 136800038) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136800038
Molecular FormulaC28H26ClN5O4
Molecular Weight532.00 g/mol
Exact Mass531.17
IUPAC Name(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
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)c(OC)cc1Cl
InChIInChI=1S/C28H26ClN5O4/c1-17-25(27(35)33-22-14-23(36-2)21(29)13-24(22)37-3)26(34-28(32-17)30-16-31-34)19-9-11-20(12-10-19)38-15-18-7-5-4-6-8-18/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t26-/m1/s1
InChIKeyORYOUBLEMBCOMR-AREMUKBSSA-N
XLogP5.46
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992995
(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
(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
(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-(2-methoxyphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643633
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)c(OC)cc1Cl.
What is the InChIKey of (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?
The InChIKey is ORYOUBLEMBCOMR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c1-17-25(27(35)33-22-14-23(36-2)21(29)13-24(22)37-3)26(34-28(32-17)30-16-31-34)19-9-11-20(12-10-19)38-15-18-7-5-4-6-8-18/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.00 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136800038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).