1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione

C13H16N2O4 — CID 512167

IUPAC1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione
SMILESCC#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O4/c1-2-3-9-5-15(12(19)14-11(9)18)7-13(8-17)4-10(13)6-16/h5,10,16-17H,4,6-8H2,1H3,(H,14,18,19)/t10-,13-/m0/s1
InChIKeyYMBCNSSHPLGCAG-GWCFXTLKSA-N
MW264.28 g/mol
LogP-1.10
Rot. Bonds4

About 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione

1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione (PubChem CID 512167) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione
PubChem CID512167
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione
SMILESCC#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O4/c1-2-3-9-5-15(12(19)14-11(9)18)7-13(8-17)4-10(13)6-16/h5,10,16-17H,4,6-8H2,1H3,(H,14,18,19)/t10-,13-/m0/s1
InChIKeyYMBCNSSHPLGCAG-GWCFXTLKSA-N
XLogP-1.10
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione?
The IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione (CID 512167) is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione is CC#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione?
The InChIKey is YMBCNSSHPLGCAG-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-3-9-5-15(12(19)14-11(9)18)7-13(8-17)4-10(13)6-16/h5,10,16-17H,4,6-8H2,1H3,(H,14,18,19)/t10-,13-/m0/s1.
What are the key properties of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione?
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione has a molecular weight of 264.28 g/mol, XLogP of -1.10, 4 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-prop-1-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 512167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).