3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione

C12H20N2O2 — CID 107104037

IUPAC3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione
SMILESCCCCC(CC)Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C12H20N2O2/c1-3-5-6-10(4-2)9-14-11(15)7-8-13-12(14)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,16)
InChIKeyPNVRSMDHVDDHAP-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.75
Rot. Bonds6

About 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione

3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione (PubChem CID 107104037) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione
PubChem CID107104037
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione
SMILESCCCCC(CC)Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C12H20N2O2/c1-3-5-6-10(4-2)9-14-11(15)7-8-13-12(14)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,16)
InChIKeyPNVRSMDHVDDHAP-UHFFFAOYSA-N
XLogP1.75
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 10198639
N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654967
N-heptyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655116
N-octyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655117
N-nonyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655119
6-((Cyclohexylmethyl)amino)-2,4-pyrimidinediol
CID 385851
6-Amino-1-(cyclohexylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 20217044
N-hexyl-N-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655121
i-Hexylcarbamoyl-5-fluorouracil
CID 68650562
3-ethyl-6-(4-methyl-1-piperidyl)-2,4(1H,3H)-pyrimidinedione
CID 6623929
2,4(1H,3H)-Pyrimidinedione, 1-octyl-
CID 10922163
1-Hexyluracil
CID 63811865

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione (CID 107104037) is 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione is CCCCC(CC)Cn1c(=O)cc[nH]c1=O.
What is the InChIKey of 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PNVRSMDHVDDHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-5-6-10(4-2)9-14-11(15)7-8-13-12(14)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione?
3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 224.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 107104037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).