4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

C9H15N3O3 — CID 136871935

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O3/c1-2-9(4-13,5-14)12-7-3-8(15)11-6-10-7/h3,6,13-14H,2,4-5H2,1H3,(H2,10,11,12,15)
InChIKeyPYXHFAHELVOSPB-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.68
Rot. Bonds5

About 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136871935) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136871935
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O3/c1-2-9(4-13,5-14)12-7-3-8(15)11-6-10-7/h3,6,13-14H,2,4-5H2,1H3,(H2,10,11,12,15)
InChIKeyPYXHFAHELVOSPB-UHFFFAOYSA-N
XLogP-0.68
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (CID 136871935) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is PYXHFAHELVOSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-2-9(4-13,5-14)12-7-3-8(15)11-6-10-7/h3,6,13-14H,2,4-5H2,1H3,(H2,10,11,12,15).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 213.24 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136871935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).