5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one

C8H13N3O3 — CID 171857429

IUPAC5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
SMILESCNCC(O)C(O)c1cnc[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-9-3-6(12)7(13)5-2-10-4-11-8(5)14/h2,4,6-7,9,12-13H,3H2,1H3,(H,10,11,14)
InChIKeyHRRVAYONJWTRER-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.62
Rot. Bonds4

About 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one

5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one (PubChem CID 171857429) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
PubChem CID171857429
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
SMILESCNCC(O)C(O)c1cnc[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-9-3-6(12)7(13)5-2-10-4-11-8(5)14/h2,4,6-7,9,12-13H,3H2,1H3,(H,10,11,14)
InChIKeyHRRVAYONJWTRER-UHFFFAOYSA-N
XLogP-1.62
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
CID 171880720
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidine-2,4-dione
CID 171857639
ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate
CID 171865577
5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 171858584
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171858106
5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one
CID 91358606
5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473083
1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
CID 171858165
3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol
CID 171857766
3-(methylamino)-1-(2-methyl-1H-imidazol-5-yl)propane-1,2-diol
CID 171857381
3-(methylamino)-1-[2-(methylamino)pyrimidin-5-yl]propane-1,2-diol
CID 171857762

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one (CID 171857429) is 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one is CNCC(O)C(O)c1cnc[nH]c1=O.
What is the InChIKey of 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one?
The InChIKey is HRRVAYONJWTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-9-3-6(12)7(13)5-2-10-4-11-8(5)14/h2,4,6-7,9,12-13H,3H2,1H3,(H,10,11,14).
What are the key properties of 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one?
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 171857429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).