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

C12H19N3O3 — CID 136871934

IUPAC2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H19N3O3/c1-2-12(6-16,7-17)15-9-5-10(18)14-11(13-9)8-3-4-8/h5,8,16-17H,2-4,6-7H2,1H3,(H2,13,14,15,18)
InChIKeyMCDXJKNHDGOCAZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.19
Rot. Bonds6

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

2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136871934) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136871934
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H19N3O3/c1-2-12(6-16,7-17)15-9-5-10(18)14-11(13-9)8-3-4-8/h5,8,16-17H,2-4,6-7H2,1H3,(H2,13,14,15,18)
InChIKeyMCDXJKNHDGOCAZ-UHFFFAOYSA-N
XLogP0.19
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (CID 136871934) is 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is MCDXJKNHDGOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-12(6-16,7-17)15-9-5-10(18)14-11(13-9)8-3-4-8/h5,8,16-17H,2-4,6-7H2,1H3,(H2,13,14,15,18).
What are the key properties of 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136871934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).