[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C16H18N4O2 — CID 124949721

IUPAC[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC[C@H]1c1ccncn1
InChIInChI=1S/C16H18N4O2/c21-16(15-11-4-1-2-6-14(11)22-19-15)20-9-3-5-13(20)12-7-8-17-10-18-12/h7-8,10,13H,1-6,9H2/t13-/m0/s1
InChIKeyCWCXGTAKXSCSKE-ZDUSSCGKSA-N
MW298.35 g/mol
LogP2.32
Rot. Bonds2

About [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 124949721) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID124949721
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC[C@H]1c1ccncn1
InChIInChI=1S/C16H18N4O2/c21-16(15-11-4-1-2-6-14(11)22-19-15)20-9-3-5-13(20)12-7-8-17-10-18-12/h7-8,10,13H,1-6,9H2/t13-/m0/s1
InChIKeyCWCXGTAKXSCSKE-ZDUSSCGKSA-N
XLogP2.32
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110103818
[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124964339
(3-methyl-2-pyridinyl)-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 124953337
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124571225
2,3-dihydro-1H-inden-5-yl-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone
CID 110114784
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
cyclobutyl-[(2S)-2-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95730645
(2-methylpyrimidin-4-yl)-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 124978935
(3-pyridin-4-yloxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122255893
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 125017528
1,6-dimethyl-3-(2-pyrimidin-4-ylpyrrolidine-1-carbonyl)pyridin-2-one
CID 110118870
[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 124946102

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 124949721) is [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCC[C@H]1c1ccncn1.
What is the InChIKey of [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is CWCXGTAKXSCSKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16(15-11-4-1-2-6-14(11)22-19-15)20-9-3-5-13(20)12-7-8-17-10-18-12/h7-8,10,13H,1-6,9H2/t13-/m0/s1.
What are the key properties of [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 298.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 124949721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).