5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione

C9H15N3O4 — CID 171889901

IUPAC5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione
SMILESCNCCC(O)C(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H15N3O4/c1-10-3-2-6(13)7(14)5-4-11-9(16)12-8(5)15/h4,6-7,10,13-14H,2-3H2,1H3,(H2,11,12,15,16)
InChIKeyDEMQOIFWCVAHCX-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.93
Rot. Bonds5

About 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione

5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione (PubChem CID 171889901) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione
PubChem CID171889901
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione
SMILESCNCCC(O)C(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H15N3O4/c1-10-3-2-6(13)7(14)5-4-11-9(16)12-8(5)15/h4,6-7,10,13-14H,2-3H2,1H3,(H2,11,12,15,16)
InChIKeyDEMQOIFWCVAHCX-UHFFFAOYSA-N
XLogP-1.93
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione (CID 171889901) is 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione is CNCCC(O)C(O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DEMQOIFWCVAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-10-3-2-6(13)7(14)5-4-11-9(16)12-8(5)15/h4,6-7,10,13-14H,2-3H2,1H3,(H2,11,12,15,16).
What are the key properties of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione?
5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 229.24 g/mol, XLogP of -1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 171889901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).