(7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H20ClN5O2 — CID 1181658

IUPAC(7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C25H20ClN5O2/c1-15-21(24(33)28-19-7-3-2-4-8-19)22(17-6-5-9-20(32)14-17)31-25(27-15)29-23(30-31)16-10-12-18(26)13-11-16/h2-14,22,32H,1H3,(H,28,33)(H,27,29,30)/t22-/m0/s1
InChIKeyMMGWPARJOIOQPP-QFIPXVFZSA-N
MW457.92 g/mol
LogP5.23
Rot. Bonds4

About (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1181658) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1181658
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name(7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C25H20ClN5O2/c1-15-21(24(33)28-19-7-3-2-4-8-19)22(17-6-5-9-20(32)14-17)31-25(27-15)29-23(30-31)16-10-12-18(26)13-11-16/h2-14,22,32H,1H3,(H,28,33)(H,27,29,30)/t22-/m0/s1
InChIKeyMMGWPARJOIOQPP-QFIPXVFZSA-N
XLogP5.23
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1181658) is (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(O)c2)n2nc(-c3ccc(Cl)cc3)nc2N1.
What is the InChIKey of (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MMGWPARJOIOQPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-15-21(24(33)28-19-7-3-2-4-8-19)22(17-6-5-9-20(32)14-17)31-25(27-15)29-23(30-31)16-10-12-18(26)13-11-16/h2-14,22,32H,1H3,(H,28,33)(H,27,29,30)/t22-/m0/s1.
What are the key properties of (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1181658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).