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

C11H19N3O4 — CID 136938490

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC(CO)(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O4/c1-7(2)10-12-8(3-9(18)13-10)14-11(4-15,5-16)6-17/h3,7,15-17H,4-6H2,1-2H3,(H2,12,13,14,18)
InChIKeyQWQDMMHGZMMFMS-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.98
Rot. Bonds6

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

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136938490) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136938490
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC(CO)(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O4/c1-7(2)10-12-8(3-9(18)13-10)14-11(4-15,5-16)6-17/h3,7,15-17H,4-6H2,1-2H3,(H2,12,13,14,18)
InChIKeyQWQDMMHGZMMFMS-UHFFFAOYSA-N
XLogP-0.98
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.98
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-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136938490) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NC(CO)(CO)CO)cc(=O)[nH]1.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is QWQDMMHGZMMFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-7(2)10-12-8(3-9(18)13-10)14-11(4-15,5-16)6-17/h3,7,15-17H,4-6H2,1-2H3,(H2,12,13,14,18).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 257.29 g/mol, XLogP of -0.98, 6 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136938490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).