1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione

C9H14N2O4 — CID 11820544

IUPAC1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(CO)CCO)c(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O4/c1-6-4-11(7(5-13)2-3-12)9(15)10-8(6)14/h4,7,12-13H,2-3,5H2,1H3,(H,10,14,15)
InChIKeyVTTFMFXCNNYUIA-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.24
Rot. Bonds4

About 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione

1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione (PubChem CID 11820544) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione
PubChem CID11820544
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(CO)CCO)c(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O4/c1-6-4-11(7(5-13)2-3-12)9(15)10-8(6)14/h4,7,12-13H,2-3,5H2,1H3,(H,10,14,15)
InChIKeyVTTFMFXCNNYUIA-UHFFFAOYSA-N
XLogP-1.24
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione (CID 11820544) is 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione is Cc1cn(C(CO)CCO)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione?
The InChIKey is VTTFMFXCNNYUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-6-4-11(7(5-13)2-3-12)9(15)10-8(6)14/h4,7,12-13H,2-3,5H2,1H3,(H,10,14,15).
What are the key properties of 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione?
1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione has a molecular weight of 214.22 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxybutan-2-yl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11820544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).