3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

C18H20N6O — CID 125025012

IUPAC3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccnc([C@@H]2CCN(C(=O)CCn3nnc4ccccc43)C2)n1
InChIInChI=1S/C18H20N6O/c1-13-6-9-19-18(20-13)14-7-10-23(12-14)17(25)8-11-24-16-5-3-2-4-15(16)21-22-24/h2-6,9,14H,7-8,10-12H2,1H3/t14-/m1/s1
InChIKeyZJPAOYXPNNSFTJ-CQSZACIVSA-N
MW336.40 g/mol
LogP1.94
Rot. Bonds4

About 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 125025012) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID125025012
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccnc([C@@H]2CCN(C(=O)CCn3nnc4ccccc43)C2)n1
InChIInChI=1S/C18H20N6O/c1-13-6-9-19-18(20-13)14-7-10-23(12-14)17(25)8-11-24-16-5-3-2-4-15(16)21-22-24/h2-6,9,14H,7-8,10-12H2,1H3/t14-/m1/s1
InChIKeyZJPAOYXPNNSFTJ-CQSZACIVSA-N
XLogP1.94
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylbenzimidazol-1-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 175652470
3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 124940441
3-cyclohexyl-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246565
3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124957103
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 110259297
6-methyl-2-[2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 110103740
3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 74553097
3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95797367
3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 125006402
2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 127246548
3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 133124667
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (CID 125025012) is 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccnc([C@@H]2CCN(C(=O)CCn3nnc4ccccc43)C2)n1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZJPAOYXPNNSFTJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-6-9-19-18(20-13)14-7-10-23(12-14)17(25)8-11-24-16-5-3-2-4-15(16)21-22-24/h2-6,9,14H,7-8,10-12H2,1H3/t14-/m1/s1.
What are the key properties of 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 336.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 125025012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).