1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol

C9H14N2O2 — CID 141214112

IUPAC1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol
SMILESC#CCN1C(O)C=CN(CC)C1O
InChIInChI=1S/C9H14N2O2/c1-3-6-11-8(12)5-7-10(4-2)9(11)13/h1,5,7-9,12-13H,4,6H2,2H3
InChIKeyDFNVYHLDTKEMAC-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.63
Rot. Bonds2

About 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol

1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol (PubChem CID 141214112) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol
PubChem CID141214112
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol
SMILESC#CCN1C(O)C=CN(CC)C1O
InChIInChI=1S/C9H14N2O2/c1-3-6-11-8(12)5-7-10(4-2)9(11)13/h1,5,7-9,12-13H,4,6H2,2H3
InChIKeyDFNVYHLDTKEMAC-UHFFFAOYSA-N
XLogP-0.63
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol (CID 141214112) is 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol is C#CCN1C(O)C=CN(CC)C1O.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol?
The InChIKey is DFNVYHLDTKEMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-6-11-8(12)5-7-10(4-2)9(11)13/h1,5,7-9,12-13H,4,6H2,2H3.
What are the key properties of 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol?
1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol has a molecular weight of 182.22 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2,4-dihydropyrimidine-2,4-diol is sourced from PubChem (CID 141214112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).