4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one

C8H13N3O3 — CID 136956903

IUPAC4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(O)(CO)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O3/c1-8(14,4-12)3-9-6-2-7(13)11-5-10-6/h2,5,12,14H,3-4H2,1H3,(H2,9,10,11,13)
InChIKeyFABZBKLDVGHLOS-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.07
Rot. Bonds4

About 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one

4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956903) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136956903
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(O)(CO)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O3/c1-8(14,4-12)3-9-6-2-7(13)11-5-10-6/h2,5,12,14H,3-4H2,1H3,(H2,9,10,11,13)
InChIKeyFABZBKLDVGHLOS-UHFFFAOYSA-N
XLogP-1.07
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 ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one (CID 136956903) is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one is CC(O)(CO)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is FABZBKLDVGHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-8(14,4-12)3-9-6-2-7(13)11-5-10-6/h2,5,12,14H,3-4H2,1H3,(H2,9,10,11,13).
What are the key properties of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).