5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol

C15H19BrN2O4S — CID 90089447

IUPAC5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C1NC(CO)N(C2CC(O)C(CO)O2)C=C1c1ccc(Br)s1
InChIInChI=1S/C15H19BrN2O4S/c1-8-9(12-2-3-13(16)23-12)5-18(14(7-20)17-8)15-4-10(21)11(6-19)22-15/h2-3,5,10-11,14-15,17,19-21H,1,4,6-7H2
InChIKeyKBRGHHUKCWNLSA-UHFFFAOYSA-N
MW403.30 g/mol
LogP1.06
Rot. Bonds4

About 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol

5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 90089447) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID90089447
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C1NC(CO)N(C2CC(O)C(CO)O2)C=C1c1ccc(Br)s1
InChIInChI=1S/C15H19BrN2O4S/c1-8-9(12-2-3-13(16)23-12)5-18(14(7-20)17-8)15-4-10(21)11(6-19)22-15/h2-3,5,10-11,14-15,17,19-21H,1,4,6-7H2
InChIKeyKBRGHHUKCWNLSA-UHFFFAOYSA-N
XLogP1.06
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 90089447) is 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol is C=C1NC(CO)N(C2CC(O)C(CO)O2)C=C1c1ccc(Br)s1.
What is the InChIKey of 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KBRGHHUKCWNLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-8-9(12-2-3-13(16)23-12)5-18(14(7-20)17-8)15-4-10(21)11(6-19)22-15/h2-3,5,10-11,14-15,17,19-21H,1,4,6-7H2.
What are the key properties of 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol?
5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 403.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-6-methylidene-1,2-dihydropyrimidin-3-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 90089447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).