1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one

C26H24N2O2S — CID 59607456

IUPAC1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)cc1
InChIInChI=1S/C26H24N2O2S/c1-3-23(30)19-7-9-20(10-8-19)24-11-12-25(31-24)22-13-14-27-26(28-22)16-18-5-4-6-21(15-18)17(2)29/h4-15,17,29H,3,16H2,1-2H3
InChIKeyOCXVTFZCZZWTEI-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.11
Rot. Bonds7

About 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one

1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one (PubChem CID 59607456) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one
PubChem CID59607456
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)cc1
InChIInChI=1S/C26H24N2O2S/c1-3-23(30)19-7-9-20(10-8-19)24-11-12-25(31-24)22-13-14-27-26(28-22)16-18-5-4-6-21(15-18)17(2)29/h4-15,17,29H,3,16H2,1-2H3
InChIKeyOCXVTFZCZZWTEI-UHFFFAOYSA-N
XLogP6.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one with MolForge

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Related Compounds

ethyl 4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophene-2-carbonyl]piperazine-1-carboxylate
CID 123607420
[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 59607480
2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
CID 158195615
1-[3-[2-[3-(4-methylphenyl)propyl]pyrimidin-4-yl]phenyl]ethanol
CID 157341167
(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone
CID 161172023
1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
CID 159737935
1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one
CID 82540284
5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
CID 143454113
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
CID 59468621
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 59468538
1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 59468520
1-(4-quinolin-3-ylphenyl)propan-1-one
CID 23005158

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one (CID 59607456) is 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one is CCC(=O)c1ccc(-c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)cc1.
What is the InChIKey of 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one?
The InChIKey is OCXVTFZCZZWTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-3-23(30)19-7-9-20(10-8-19)24-11-12-25(31-24)22-13-14-27-26(28-22)16-18-5-4-6-21(15-18)17(2)29/h4-15,17,29H,3,16H2,1-2H3.
What are the key properties of 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one?
1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one has a molecular weight of 428.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 59607456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).