5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one

C12H21N3O2 — CID 136741046

IUPAC5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCC(C)C)[nH]c(=O)c1CCO
InChIInChI=1S/C12H21N3O2/c1-8(2)4-6-13-12-14-9(3)10(5-7-16)11(17)15-12/h8,16H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyIYYCSGOVYDNURP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.07
Rot. Bonds6

About 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one

5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one (PubChem CID 136741046) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one
PubChem CID136741046
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCC(C)C)[nH]c(=O)c1CCO
InChIInChI=1S/C12H21N3O2/c1-8(2)4-6-13-12-14-9(3)10(5-7-16)11(17)15-12/h8,16H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyIYYCSGOVYDNURP-UHFFFAOYSA-N
XLogP1.07
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one (CID 136741046) is 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one is Cc1nc(NCCC(C)C)[nH]c(=O)c1CCO.
What is the InChIKey of 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is IYYCSGOVYDNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)4-6-13-12-14-9(3)10(5-7-16)11(17)15-12/h8,16H,4-7H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one?
5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-4-methyl-2-(3-methylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).