2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one

C11H14BrN3O4 — CID 20981766

IUPAC2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
SMILESNc1nc(=O)c(C=CBr)cn1C1CC(O)C(CO)O1
InChIInChI=1S/C11H14BrN3O4/c12-2-1-6-4-15(11(13)14-10(6)18)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)
InChIKeyJEFDWQFERQWSEV-UHFFFAOYSA-N
MW332.15 g/mol
LogP-0.17
Rot. Bonds3

About 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one

2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one (PubChem CID 20981766) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
PubChem CID20981766
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
SMILESNc1nc(=O)c(C=CBr)cn1C1CC(O)C(CO)O1
InChIInChI=1S/C11H14BrN3O4/c12-2-1-6-4-15(11(13)14-10(6)18)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)
InChIKeyJEFDWQFERQWSEV-UHFFFAOYSA-N
XLogP-0.17
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-4-one
CID 11107495
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 6451092
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 88740678
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 6443216
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 175676462
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one (CID 20981766) is 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one is Nc1nc(=O)c(C=CBr)cn1C1CC(O)C(CO)O1.
What is the InChIKey of 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The InChIKey is JEFDWQFERQWSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c12-2-1-6-4-15(11(13)14-10(6)18)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18).
What are the key properties of 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one has a molecular weight of 332.15 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 20981766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).