6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C18H24N2O4 — CID 142656466

IUPAC6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CC(O)CCO)c1=O
InChIInChI=1S/C18H24N2O4/c1-12(2)16-15(10-13-6-4-3-5-7-13)19-18(24)20(17(16)23)11-14(22)8-9-21/h3-7,12,14,21-22H,8-11H2,1-2H3,(H,19,24)
InChIKeyKRBWSCLPHKOFOG-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.99
Rot. Bonds7

About 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 142656466) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID142656466
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CC(O)CCO)c1=O
InChIInChI=1S/C18H24N2O4/c1-12(2)16-15(10-13-6-4-3-5-7-13)19-18(24)20(17(16)23)11-14(22)8-9-21/h3-7,12,14,21-22H,8-11H2,1-2H3,(H,19,24)
InChIKeyKRBWSCLPHKOFOG-UHFFFAOYSA-N
XLogP0.99
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 142656466) is 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CC(O)CCO)c1=O.
What is the InChIKey of 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is KRBWSCLPHKOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(2)16-15(10-13-6-4-3-5-7-13)19-18(24)20(17(16)23)11-14(22)8-9-21/h3-7,12,14,21-22H,8-11H2,1-2H3,(H,19,24).
What are the key properties of 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 332.40 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2,4-dihydroxybutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142656466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).