(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

C29H27Cl2N5O5 — CID 136800183

IUPAC(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
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)cc1Cl
InChIInChI=1S/C29H27Cl2N5O5/c1-16-26(28(37)35-21-13-23(38-2)20(31)12-24(21)39-3)27(36-29(34-16)32-15-33-36)17-9-10-22(25(11-17)40-4)41-14-18-7-5-6-8-19(18)30/h5-13,15,27H,14H2,1-4H3,(H,35,37)(H,32,33,34)/t27-/m0/s1
InChIKeyVMBJCIRIKZXJPY-MHZLTWQESA-N
MW596.47 g/mol
LogP6.12
Rot. Bonds9

About (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

(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 (PubChem CID 136800183) has the molecular formula C29H27Cl2N5O5 and a molecular weight of 596.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136800183
Molecular FormulaC29H27Cl2N5O5
Molecular Weight596.47 g/mol
Exact Mass595.14
IUPAC Name(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
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)cc1Cl
InChIInChI=1S/C29H27Cl2N5O5/c1-16-26(28(37)35-21-13-23(38-2)20(31)12-24(21)39-3)27(36-29(34-16)32-15-33-36)17-9-10-22(25(11-17)40-4)41-14-18-7-5-6-8-19(18)30/h5-13,15,27H,14H2,1-4H3,(H,35,37)(H,32,33,34)/t27-/m0/s1
InChIKeyVMBJCIRIKZXJPY-MHZLTWQESA-N
XLogP6.12
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800095
7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825388
(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
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)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712949
(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800194
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
7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643642
(7R)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828378
7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825384
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)cc1Cl.
What is the InChIKey of (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?
The InChIKey is VMBJCIRIKZXJPY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27Cl2N5O5/c1-16-26(28(37)35-21-13-23(38-2)20(31)12-24(21)39-3)27(36-29(34-16)32-15-33-36)17-9-10-22(25(11-17)40-4)41-14-18-7-5-6-8-19(18)30/h5-13,15,27H,14H2,1-4H3,(H,35,37)(H,32,33,34)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.47 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136800183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).