5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione

C18H26N6O4 — CID 67589804

IUPAC5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione
SMILESC=CCC(c1cn(NCCC)c(=O)[nH]c1=O)c1cn(NCCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O4/c1-4-7-12(13-10-23(19-8-5-2)17(27)21-15(13)25)14-11-24(20-9-6-3)18(28)22-16(14)26/h4,10-12,19-20H,1,5-9H2,2-3H3,(H,21,25,27)(H,22,26,28)
InChIKeyKZGKTZHOFJCMNO-UHFFFAOYSA-N
MW390.44 g/mol
LogP0.00
Rot. Bonds10

About 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione

5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione (PubChem CID 67589804) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione
PubChem CID67589804
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione
SMILESC=CCC(c1cn(NCCC)c(=O)[nH]c1=O)c1cn(NCCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O4/c1-4-7-12(13-10-23(19-8-5-2)17(27)21-15(13)25)14-11-24(20-9-6-3)18(28)22-16(14)26/h4,10-12,19-20H,1,5-9H2,2-3H3,(H,21,25,27)(H,22,26,28)
InChIKeyKZGKTZHOFJCMNO-UHFFFAOYSA-N
XLogP0.00
TPSA133.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione
CID 67589798
N-(2,4-dioxopyrimidin-1-yl)-2,4-dimethylpent-4-enamide
CID 126842110

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione (CID 67589804) is 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione is C=CCC(c1cn(NCCC)c(=O)[nH]c1=O)c1cn(NCCC)c(=O)[nH]c1=O.
What is the InChIKey of 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione?
The InChIKey is KZGKTZHOFJCMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-4-7-12(13-10-23(19-8-5-2)17(27)21-15(13)25)14-11-24(20-9-6-3)18(28)22-16(14)26/h4,10-12,19-20H,1,5-9H2,2-3H3,(H,21,25,27)(H,22,26,28).
What are the key properties of 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione?
5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 0.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,4-dioxo-1-(propylamino)pyrimidin-5-yl]but-3-enyl]-1-(propylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 67589804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).