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

C18H23N3O2 — CID 100647139

IUPAC(3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCCc1nc(C)cc(N2C[C@@H](O)C[C@@H]2c2cccc(OC)c2)n1
InChIInChI=1S/C18H23N3O2/c1-4-17-19-12(2)8-18(20-17)21-11-14(22)10-16(21)13-6-5-7-15(9-13)23-3/h5-9,14,16,22H,4,10-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyVGTWWVSPIHSCTQ-GOEBONIOSA-N
MW313.40 g/mol
LogP2.67
Rot. Bonds4

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

(3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 100647139) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID100647139
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCCc1nc(C)cc(N2C[C@@H](O)C[C@@H]2c2cccc(OC)c2)n1
InChIInChI=1S/C18H23N3O2/c1-4-17-19-12(2)8-18(20-17)21-11-14(22)10-16(21)13-6-5-7-15(9-13)23-3/h5-9,14,16,22H,4,10-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyVGTWWVSPIHSCTQ-GOEBONIOSA-N
XLogP2.67
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481983
5-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128964251
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177
5-(3-methoxyphenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 128964886
N-ethyl-6-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 129481990
(3R,5S)-1-(3-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481949
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481272
(2,6-dimethylpyrimidin-4-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346675
(3R,5S)-1-ethylsulfonyl-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481403
1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 128964270
(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481435
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-ol
CID 100736947

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 100647139) is (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol is CCc1nc(C)cc(N2C[C@@H](O)C[C@@H]2c2cccc(OC)c2)n1.
What is the InChIKey of (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is VGTWWVSPIHSCTQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-17-19-12(2)8-18(20-17)21-11-14(22)10-16(21)13-6-5-7-15(9-13)23-3/h5-9,14,16,22H,4,10-11H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 313.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 100647139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).