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

C21H22ClN5O3 — CID 135910755

IUPACN-[(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
SMILESCOCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(OC)cc1)N2
InChIInChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-5-9-16(30-2)10-6-13)11-18(27(21)26-20)14-3-7-15(22)8-4-14/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)/t17-,18+/m1/s1
InChIKeyIVTWYJRMCCRDBE-MSOLQXFVSA-N
MW427.89 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 135910755) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135910755
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC NameN-[(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
SMILESCOCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(OC)cc1)N2
InChIInChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-5-9-16(30-2)10-6-13)11-18(27(21)26-20)14-3-7-15(22)8-4-14/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)/t17-,18+/m1/s1
InChIKeyIVTWYJRMCCRDBE-MSOLQXFVSA-N
XLogP3.67
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[(5R,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 136705011
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
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
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-methylpropanamide
CID 2019940
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-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 3844567
5-[[(5R,7R)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 2009972
N-[(5R,7R)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 136752683
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,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(OC)cc1)N2.
What is the InChIKey of 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?
The InChIKey is IVTWYJRMCCRDBE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-5-9-16(30-2)10-6-13)11-18(27(21)26-20)14-3-7-15(22)8-4-14/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.89 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135910755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).