3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione

C13H22N3O2+ — CID 6924103

IUPAC3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCC[NH+]1CCCC1
InChIInChI=1S/C13H21N3O2/c1-11-10-12(17)14(2)13(18)16(11)9-5-8-15-6-3-4-7-15/h10H,3-9H2,1-2H3/p+1
InChIKeyCCXXOMMVTLFTKI-UHFFFAOYSA-O
MW252.34 g/mol
LogP-1.08
Rot. Bonds4

About 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione

3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione (PubChem CID 6924103) has the molecular formula C13H22N3O2+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione
PubChem CID6924103
Molecular FormulaC13H22N3O2+
Molecular Weight252.34 g/mol
Exact Mass252.17
IUPAC Name3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCC[NH+]1CCCC1
InChIInChI=1S/C13H21N3O2/c1-11-10-12(17)14(2)13(18)16(11)9-5-8-15-6-3-4-7-15/h10H,3-9H2,1-2H3/p+1
InChIKeyCCXXOMMVTLFTKI-UHFFFAOYSA-O
XLogP-1.08
TPSA48.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-sec-Butyl-6-methyluracil
CID 100019
2,4(1H,3H)-Pyrimidinedione, 3-ethyl-6-methyl-
CID 70505
Uracil, 3-butyl-6-methyl-
CID 70528
Uracil, 6-methyl-4-propyl-
CID 165610
3-methyl-6-pyrrolidin-1-yl-1H-pyrimidine-2,4-dione
CID 386639
3,6-Dimethyl-1-(5-pyrrolidinylpentyl)-1,3-dihydropyrimidine-2,4-dione
CID 655968
1,3-Dimethyl-6-[[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56796823
1,3-Dimethyl-6-[[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56821553
3-Isobutyl-6-methyluracil
CID 103331
6-(3-Aminopyrrolidin-1-yl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione dihydrochloride
CID 132343958
6-[(3R)-3-aminopyrrolidin-1-yl]-3-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
CID 145867708
6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 250186

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione (CID 6924103) is 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCC[NH+]1CCCC1.
What is the InChIKey of 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione?
The InChIKey is CCXXOMMVTLFTKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3O2/c1-11-10-12(17)14(2)13(18)16(11)9-5-8-15-6-3-4-7-15/h10H,3-9H2,1-2H3/p+1.
What are the key properties of 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione?
3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione has a molecular weight of 252.34 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(3-pyrrolidin-1-ium-1-ylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 6924103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).