1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione

C12H15IN2O4 — CID 6479153

IUPAC1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1/C=C/I
InChIInChI=1S/C12H15IN2O4/c13-2-1-8-4-15(11(19)14-10(8)18)6-12(7-17)3-9(12)5-16/h1-2,4,9,16-17H,3,5-7H2,(H,14,18,19)/b2-1+/t9-,12-/m0/s1
InChIKeyMIJSVRRTSWPTMV-HBBIRHGYSA-N
MW378.17 g/mol
LogP-0.07
Rot. Bonds5

About 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione

1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione (PubChem CID 6479153) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
PubChem CID6479153
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1/C=C/I
InChIInChI=1S/C12H15IN2O4/c13-2-1-8-4-15(11(19)14-10(8)18)6-12(7-17)3-9(12)5-16/h1-2,4,9,16-17H,3,5-7H2,(H,14,18,19)/b2-1+/t9-,12-/m0/s1
InChIKeyMIJSVRRTSWPTMV-HBBIRHGYSA-N
XLogP-0.07
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione (CID 6479153) is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1/C=C/I.
What is the InChIKey of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The InChIKey is MIJSVRRTSWPTMV-HBBIRHGYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c13-2-1-8-4-15(11(19)14-10(8)18)6-12(7-17)3-9(12)5-16/h1-2,4,9,16-17H,3,5-7H2,(H,14,18,19)/b2-1+/t9-,12-/m0/s1.
What are the key properties of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione has a molecular weight of 378.17 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 6479153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).