1-pentan-3-ylpyrimidine-2,4-dione

C9H14N2O2 — CID 91224356

IUPAC1-pentan-3-ylpyrimidine-2,4-dione
SMILESCCC(CC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O2/c1-3-7(4-2)11-6-5-8(12)10-9(11)13/h5-7H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyMJCMIADMVUZWAR-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.90
Rot. Bonds3

About 1-pentan-3-ylpyrimidine-2,4-dione

1-pentan-3-ylpyrimidine-2,4-dione (PubChem CID 91224356) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-pentan-3-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-pentan-3-ylpyrimidine-2,4-dione
PubChem CID91224356
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-pentan-3-ylpyrimidine-2,4-dione
SMILESCCC(CC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O2/c1-3-7(4-2)11-6-5-8(12)10-9(11)13/h5-7H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyMJCMIADMVUZWAR-UHFFFAOYSA-N
XLogP0.90
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
CID 64868893
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione
CID 156889949
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
CID 159995900
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401
1-(1-hydroxybut-2-enyl)pyrimidine-2,4-dione
CID 66841272
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-ylpyrimidine-2,4-dione?
The IUPAC name of 1-pentan-3-ylpyrimidine-2,4-dione (CID 91224356) is 1-pentan-3-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-pentan-3-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-pentan-3-ylpyrimidine-2,4-dione is CCC(CC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-pentan-3-ylpyrimidine-2,4-dione?
The InChIKey is MJCMIADMVUZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-7(4-2)11-6-5-8(12)10-9(11)13/h5-7H,3-4H2,1-2H3,(H,10,12,13).
What are the key properties of 1-pentan-3-ylpyrimidine-2,4-dione?
1-pentan-3-ylpyrimidine-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-ylpyrimidine-2,4-dione is sourced from PubChem (CID 91224356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).