[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C18H18N6O — CID 110103842

IUPAC[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1nccc(C2CCCN2C(=O)c2cccc(-n3cnnc3)c2)n1
InChIInChI=1S/C18H18N6O/c1-13-19-8-7-16(22-13)17-6-3-9-24(17)18(25)14-4-2-5-15(10-14)23-11-20-21-12-23/h2,4-5,7-8,10-12,17H,3,6,9H2,1H3
InChIKeyOOLLTTJNBNYMAN-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.34
Rot. Bonds3

About [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 110103842) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID110103842
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1nccc(C2CCCN2C(=O)c2cccc(-n3cnnc3)c2)n1
InChIInChI=1S/C18H18N6O/c1-13-19-8-7-16(22-13)17-6-3-9-24(17)18(25)14-4-2-5-15(10-14)23-11-20-21-12-23/h2,4-5,7-8,10-12,17H,3,6,9H2,1H3
InChIKeyOOLLTTJNBNYMAN-UHFFFAOYSA-N
XLogP2.34
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125018773
[(2S)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 124978558
[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97138582
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 45210061
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110103818
[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103587
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 95816109
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72928211
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95121040

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 110103842) is [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is Cc1nccc(C2CCCN2C(=O)c2cccc(-n3cnnc3)c2)n1.
What is the InChIKey of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is OOLLTTJNBNYMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-13-19-8-7-16(22-13)17-6-3-9-24(17)18(25)14-4-2-5-15(10-14)23-11-20-21-12-23/h2,4-5,7-8,10-12,17H,3,6,9H2,1H3.
What are the key properties of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 334.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 110103842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).