methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate

C18H21N3O3 — CID 136699242

IUPACmethyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(c2cc(C)nc(-c3ccccc3O)n2)C1
InChIInChI=1S/C18H21N3O3/c1-12-9-16(21-8-7-13(11-21)10-17(23)24-2)20-18(19-12)14-5-3-4-6-15(14)22/h3-6,9,13,22H,7-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyNHRMQFLKOBNFNO-ZDUSSCGKSA-N
MW327.38 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate

methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate (PubChem CID 136699242) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
PubChem CID136699242
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(c2cc(C)nc(-c3ccccc3O)n2)C1
InChIInChI=1S/C18H21N3O3/c1-12-9-16(21-8-7-13(11-21)10-17(23)24-2)20-18(19-12)14-5-3-4-6-15(14)22/h3-6,9,13,22H,7-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyNHRMQFLKOBNFNO-ZDUSSCGKSA-N
XLogP2.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213
2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
CID 136831945
[1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
CID 67136127
2-[4-methyl-6-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]phenol
CID 136858370
[1-[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]piperidin-4-yl]methanamine
CID 56768235
9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
CID 137288365
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 146423121
methyl 2-[1-(5-bromo-6-fluoropyrazin-2-yl)pyrrolidin-3-yl]acetate
CID 142599995
4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
CID 137253254
2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137344834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate (CID 136699242) is methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1CCN(c2cc(C)nc(-c3ccccc3O)n2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate?
The InChIKey is NHRMQFLKOBNFNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-9-16(21-8-7-13(11-21)10-17(23)24-2)20-18(19-12)14-5-3-4-6-15(14)22/h3-6,9,13,22H,7-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate has a molecular weight of 327.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 136699242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).