methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate

C12H11BrN2O2S — CID 116901318

IUPACmethyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate
SMILESCOC(=O)CCc1nccc(-c2cc(Br)cs2)n1
InChIInChI=1S/C12H11BrN2O2S/c1-17-12(16)3-2-11-14-5-4-9(15-11)10-6-8(13)7-18-10/h4-7H,2-3H2,1H3
InChIKeyAJQYEPCUEHNLNN-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.07
Rot. Bonds4

About methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate

methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate (PubChem CID 116901318) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate
PubChem CID116901318
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Namemethyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate
SMILESCOC(=O)CCc1nccc(-c2cc(Br)cs2)n1
InChIInChI=1S/C12H11BrN2O2S/c1-17-12(16)3-2-11-14-5-4-9(15-11)10-6-8(13)7-18-10/h4-7H,2-3H2,1H3
InChIKeyAJQYEPCUEHNLNN-UHFFFAOYSA-N
XLogP3.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490190
methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
CID 116901312
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid
CID 116903492
4-(4-bromothiophen-2-yl)pyrimidine-2-carboxylic acid
CID 116899757
methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine
CID 116903422
methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
CID 116901222
methyl 4-(3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 170989297
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
methyl 3-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]propanoate
CID 107039799
tert-butyl 2-[2-(3-methoxy-3-oxopropyl)-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431094

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate (CID 116901318) is methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate is COC(=O)CCc1nccc(-c2cc(Br)cs2)n1.
What is the InChIKey of methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate?
The InChIKey is AJQYEPCUEHNLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-17-12(16)3-2-11-14-5-4-9(15-11)10-6-8(13)7-18-10/h4-7H,2-3H2,1H3.
What are the key properties of methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate?
methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate has a molecular weight of 327.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 116901318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).