N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

C29H31N5O5 — CID 2004074

IUPACN-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(OC)cc3)n3nc(NC(=O)Cc4ccc(OC)c(OC)c4)nc3N2)cc1
InChIInChI=1S/C29H31N5O5/c1-36-21-10-6-19(7-11-21)23-17-24(20-8-12-22(37-2)13-9-20)34-29(30-23)32-28(33-34)31-27(35)16-18-5-14-25(38-3)26(15-18)39-4/h5-15,23-24H,16-17H2,1-4H3,(H2,30,31,32,33,35)/t23-,24+/m1/s1
InChIKeyLMDRZIBSMOYQAS-RPWUZVMVSA-N
MW529.60 g/mol
LogP4.64
Rot. Bonds9

About N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 2004074) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID2004074
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC NameN-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(OC)cc3)n3nc(NC(=O)Cc4ccc(OC)c(OC)c4)nc3N2)cc1
InChIInChI=1S/C29H31N5O5/c1-36-21-10-6-19(7-11-21)23-17-24(20-8-12-22(37-2)13-9-20)34-29(30-23)32-28(33-34)31-27(35)16-18-5-14-25(38-3)26(15-18)39-4/h5-15,23-24H,16-17H2,1-4H3,(H2,30,31,32,33,35)/t23-,24+/m1/s1
InChIKeyLMDRZIBSMOYQAS-RPWUZVMVSA-N
XLogP4.64
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136791842
2-(3,4-dimethoxyphenyl)-N-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2005662
N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 3980905
N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136822562
2-(4-methoxyphenyl)-N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2015230
N-[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136752632
N-[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 135910755
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 2019552
5-[[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 2021163
N-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918
N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135956568
5-[[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 136919445

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide (CID 2004074) is N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@H]2C[C@@H](c3ccc(OC)cc3)n3nc(NC(=O)Cc4ccc(OC)c(OC)c4)nc3N2)cc1.
What is the InChIKey of N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LMDRZIBSMOYQAS-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-36-21-10-6-19(7-11-21)23-17-24(20-8-12-22(37-2)13-9-20)34-29(30-23)32-28(33-34)31-27(35)16-18-5-14-25(38-3)26(15-18)39-4/h5-15,23-24H,16-17H2,1-4H3,(H2,30,31,32,33,35)/t23-,24+/m1/s1.
What are the key properties of N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 529.60 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 2004074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).