1-butyl-2,4-dioxopyrimidine-5-carbaldehyde

C9H12N2O3 — CID 58592842

IUPAC1-butyl-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCCCCn1cc(C=O)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-11-5-7(6-12)8(13)10-9(11)14/h5-6H,2-4H2,1H3,(H,10,13,14)
InChIKeyLZARVUDUDFMGSQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.15
Rot. Bonds4

About 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde

1-butyl-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 58592842) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-butyl-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID58592842
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-butyl-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCCCCn1cc(C=O)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-11-5-7(6-12)8(13)10-9(11)14/h5-6H,2-4H2,1H3,(H,10,13,14)
InChIKeyLZARVUDUDFMGSQ-UHFFFAOYSA-N
XLogP0.15
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Formyluracil
CID 304590
1,5-Dimethyl-2,4(1H,3H)-pyrimidinedione
CID 95961
3,5-Dimethyl-2,4(1H,3H)-pyrimidinedione
CID 123209
6-Amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CID 2461611
3-(Thymin-1'-yl)-2-propenal
CID 6439704
1,3-Dimethyl-5-formyluracil
CID 453092
6-Amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde
CID 2478640
6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CID 294688
1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 12692638
1,3-Dimethyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CID 13223304
6-(Dimethylamino)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CID 28468160
(E)-3-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)prop-2-enal
CID 44386106

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde (CID 58592842) is 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde is CCCCn1cc(C=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is LZARVUDUDFMGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-4-11-5-7(6-12)8(13)10-9(11)14/h5-6H,2-4H2,1H3,(H,10,13,14).
What are the key properties of 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde?
1-butyl-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 196.21 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 58592842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).