4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one

C9H15N3O4 — CID 136866843

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(CO)(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C9H15N3O4/c1-6-10-7(2-8(16)11-6)12-9(3-13,4-14)5-15/h2,13-15H,3-5H2,1H3,(H2,10,11,12,16)
InChIKeyMFABCZQMHVMLKC-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.79
Rot. Bonds5

About 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136866843) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136866843
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(CO)(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C9H15N3O4/c1-6-10-7(2-8(16)11-6)12-9(3-13,4-14)5-15/h2,13-15H,3-5H2,1H3,(H2,10,11,12,16)
InChIKeyMFABCZQMHVMLKC-UHFFFAOYSA-N
XLogP-1.79
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one (CID 136866843) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NC(CO)(CO)CO)cc(=O)[nH]1.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MFABCZQMHVMLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-6-10-7(2-8(16)11-6)12-9(3-13,4-14)5-15/h2,13-15H,3-5H2,1H3,(H2,10,11,12,16).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 229.24 g/mol, XLogP of -1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136866843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).