[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C24H21ClN6O — CID 129453661

IUPAC[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H21ClN6O/c25-19-7-3-6-17(13-19)23-27-11-10-21(29-23)22-9-4-12-31(22)24(32)20-8-2-1-5-18(20)14-30-16-26-15-28-30/h1-3,5-8,10-11,13,15-16,22H,4,9,12,14H2/t22-/m1/s1
InChIKeyBJVJLSUZMGARHY-JOCHJYFZSA-N
MW444.93 g/mol
LogP4.41
Rot. Bonds5

About [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 129453661) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID129453661
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H21ClN6O/c25-19-7-3-6-17(13-19)23-27-11-10-21(29-23)22-9-4-12-31(22)24(32)20-8-2-1-5-18(20)14-30-16-26-15-28-30/h1-3,5-8,10-11,13,15-16,22H,4,9,12,14H2/t22-/m1/s1
InChIKeyBJVJLSUZMGARHY-JOCHJYFZSA-N
XLogP4.41
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 129453661) is [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1cncn1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is BJVJLSUZMGARHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21ClN6O/c25-19-7-3-6-17(13-19)23-27-11-10-21(29-23)22-9-4-12-31(22)24(32)20-8-2-1-5-18(20)14-30-16-26-15-28-30/h1-3,5-8,10-11,13,15-16,22H,4,9,12,14H2/t22-/m1/s1.
What are the key properties of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 444.93 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 129453661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).