5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione

C9H12N2O3 — CID 65438544

IUPAC5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione
SMILESCC(=O)CCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-6-5-11(4-3-7(2)12)9(14)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13,14)
InChIKeyQHOCNUBLRXVYOS-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.18
Rot. Bonds3

About 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione

5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione (PubChem CID 65438544) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione
PubChem CID65438544
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione
SMILESCC(=O)CCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-6-5-11(4-3-7(2)12)9(14)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13,14)
InChIKeyQHOCNUBLRXVYOS-UHFFFAOYSA-N
XLogP-0.18
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thymine
CID 1135
1,5-Dimethyl-2,4(1H,3H)-pyrimidinedione
CID 95961
5-Ethyl-2,4(1H,3H)-pyrimidinedione
CID 73267
3,5-Dimethyl-2,4(1H,3H)-pyrimidinedione
CID 123209
N,N-Dimethylthymine
CID 78112
1,1'-Trimethylenebis(thymine)
CID 89902
5-Acetyluracil
CID 234581
5-acetyl-1-allyl-2,4(1H,3H)-pyrimidinedione
CID 1484302
5-acetyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
N-hexyl-5-methyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71716387
2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(2-propynyl)-
CID 489882
2,4(1H,3H)-Pyrimidinedione, 1-cyclopentyl-5-methyl-
CID 11557449

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione (CID 65438544) is 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione is CC(=O)CCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione?
The InChIKey is QHOCNUBLRXVYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-5-11(4-3-7(2)12)9(14)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13,14).
What are the key properties of 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione?
5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione has a molecular weight of 196.21 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-oxobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 65438544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).