1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione

C13H18N2O4 — CID 58979959

IUPAC1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione
SMILESC#CCCCCn1c(=O)ccn(CC(O)CO)c1=O
InChIInChI=1S/C13H18N2O4/c1-2-3-4-5-7-15-12(18)6-8-14(13(15)19)9-11(17)10-16/h1,6,8,11,16-17H,3-5,7,9-10H2
InChIKeyRKVHUKUCJRDMEB-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.83
Rot. Bonds7

About 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione

1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione (PubChem CID 58979959) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione
PubChem CID58979959
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione
SMILESC#CCCCCn1c(=O)ccn(CC(O)CO)c1=O
InChIInChI=1S/C13H18N2O4/c1-2-3-4-5-7-15-12(18)6-8-14(13(15)19)9-11(17)10-16/h1,6,8,11,16-17H,3-5,7,9-10H2
InChIKeyRKVHUKUCJRDMEB-UHFFFAOYSA-N
XLogP-0.83
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione (CID 58979959) is 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione is C#CCCCCn1c(=O)ccn(CC(O)CO)c1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione?
The InChIKey is RKVHUKUCJRDMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-3-4-5-7-15-12(18)6-8-14(13(15)19)9-11(17)10-16/h1,6,8,11,16-17H,3-5,7,9-10H2.
What are the key properties of 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione?
1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione has a molecular weight of 266.30 g/mol, XLogP of -0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 58979959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).