2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol

C17H21N3O2S — CID 129113393

IUPAC2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol
SMILESCCOc1ccc(NC2=NCCC(O)N2Cc2cccs2)cc1
InChIInChI=1S/C17H21N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11,16,21H,2,9-10,12H2,1H3,(H,18,19)
InChIKeyIKANLBDORSYUER-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol

2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol (PubChem CID 129113393) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol
PubChem CID129113393
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol
SMILESCCOc1ccc(NC2=NCCC(O)N2Cc2cccs2)cc1
InChIInChI=1S/C17H21N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11,16,21H,2,9-10,12H2,1H3,(H,18,19)
InChIKeyIKANLBDORSYUER-UHFFFAOYSA-N
XLogP3.14
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol?
The IUPAC name of 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol (CID 129113393) is 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol.
What is the SMILES notation for 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol?
The canonical SMILES for 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol is CCOc1ccc(NC2=NCCC(O)N2Cc2cccs2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol?
The InChIKey is IKANLBDORSYUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11,16,21H,2,9-10,12H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol?
2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol has a molecular weight of 331.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrimidin-4-ol is sourced from PubChem (CID 129113393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).