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

C12H21N3O3 — CID 136918123

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H21N3O3/c1-4-12(6-16,7-17)15-9-5-10(18)14-11(13-9)8(2)3/h5,8,16-17H,4,6-7H2,1-3H3,(H2,13,14,15,18)
InChIKeyMUVYMZQNYTWFJE-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.44
Rot. Bonds6

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

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136918123) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136918123
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H21N3O3/c1-4-12(6-16,7-17)15-9-5-10(18)14-11(13-9)8(2)3/h5,8,16-17H,4,6-7H2,1-3H3,(H2,13,14,15,18)
InChIKeyMUVYMZQNYTWFJE-UHFFFAOYSA-N
XLogP0.44
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.44
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]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136918123) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MUVYMZQNYTWFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-12(6-16,7-17)15-9-5-10(18)14-11(13-9)8(2)3/h5,8,16-17H,4,6-7H2,1-3H3,(H2,13,14,15,18).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 0.44, 6 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]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136918123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).