[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C17H20N4O2 — CID 110103818

IUPAC[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1nccc(C2CCCN2C(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C17H20N4O2/c1-11-18-9-8-13(19-11)14-6-4-10-21(14)17(22)16-12-5-2-3-7-15(12)23-20-16/h8-9,14H,2-7,10H2,1H3
InChIKeyCJWBCMKYKDLDHZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.63
Rot. Bonds2

About [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 110103818) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID110103818
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1nccc(C2CCCN2C(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C17H20N4O2/c1-11-18-9-8-13(19-11)14-6-4-10-21(14)17(22)16-12-5-2-3-7-15(12)23-20-16/h8-9,14H,2-7,10H2,1H3
InChIKeyCJWBCMKYKDLDHZ-UHFFFAOYSA-N
XLogP2.63
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124949721
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124571225
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815
[(2S)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 124978558
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103842
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124964339
(2-methylpyrimidin-4-yl)-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 124978935
[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110135398
2-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethanol
CID 110269173
6-[(3R)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124988426
6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115129

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 110103818) is [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1nccc(C2CCCN2C(=O)c2noc3c2CCCC3)n1.
What is the InChIKey of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is CJWBCMKYKDLDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-18-9-8-13(19-11)14-6-4-10-21(14)17(22)16-12-5-2-3-7-15(12)23-20-16/h8-9,14H,2-7,10H2,1H3.
What are the key properties of [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 312.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 110103818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).