(3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol

C16H18FN3O2 — CID 129447051

IUPAC(3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCOc1cc(C)nc(N2C[C@H](O)C[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2/c1-10-7-15(22-2)19-16(18-10)20-9-13(21)8-14(20)11-3-5-12(17)6-4-11/h3-7,13-14,21H,8-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyIMCBHFCVICDPCV-KGLIPLIRSA-N
MW303.34 g/mol
LogP2.25
Rot. Bonds3

About (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol

(3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol (PubChem CID 129447051) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol
PubChem CID129447051
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCOc1cc(C)nc(N2C[C@H](O)C[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2/c1-10-7-15(22-2)19-16(18-10)20-9-13(21)8-14(20)11-3-5-12(17)6-4-11/h3-7,13-14,21H,8-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyIMCBHFCVICDPCV-KGLIPLIRSA-N
XLogP2.25
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-5-(3-fluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 100710239
(3R,5S)-5-(4-fluorophenyl)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-ol
CID 100661594
(3R,5R)-1-(6-ethoxypyrimidin-4-yl)-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 100614986
(3S,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447288
(3R,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447289
5-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128964251
5-(3-methoxyphenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 128964886
5-(3,4-difluorophenyl)-1-(4,5-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128975512
(2,6-dimethylpyrimidin-4-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346647
(2,6-dimethylpyrimidin-4-yl)-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346644
4-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228710
2-(2,5-dimethylpiperazin-1-yl)-4-methoxy-6-methylpyrimidine
CID 112634968

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol (CID 129447051) is (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol is COc1cc(C)nc(N2C[C@H](O)C[C@H]2c2ccc(F)cc2)n1.
What is the InChIKey of (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol?
The InChIKey is IMCBHFCVICDPCV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-7-15(22-2)19-16(18-10)20-9-13(21)8-14(20)11-3-5-12(17)6-4-11/h3-7,13-14,21H,8-9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol?
(3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol has a molecular weight of 303.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129447051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).