4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one

C12H21N3O2 — CID 136979604

IUPAC4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCCC(CC)N(CCO)c1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H21N3O2/c1-4-10(5-2)15(6-7-16)11-8-12(17)14-9(3)13-11/h8,10,16H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyJAQJRCAIFFITBY-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.07
Rot. Bonds6

About 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one

4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136979604) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136979604
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCCC(CC)N(CCO)c1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H21N3O2/c1-4-10(5-2)15(6-7-16)11-8-12(17)14-9(3)13-11/h8,10,16H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyJAQJRCAIFFITBY-UHFFFAOYSA-N
XLogP1.07
TPSA69.22 Ų
H-Bond Donors2
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 ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dimethylpyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 54999005
4-[2-hydroxyethyl(prop-2-enyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136979848
4-[ethyl(2-methylbutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136958004
2-[[6-methyl-2-(methylamino)pyrimidin-4-yl]-pentan-3-ylamino]ethanol
CID 80810928
2-[(5-methylpyridazin-3-yl)-pentan-3-ylamino]ethanol
CID 106550364
2-[[6-methyl-2-(propylamino)pyrimidin-4-yl]-pentan-3-ylamino]ethanol
CID 80809962
2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 80961040
2-[[2-amino-6-(methylamino)pyrimidin-4-yl]-pentan-3-ylamino]ethanol
CID 80810065
4-[2-(dimethylamino)ethyl-propylamino]-2-methyl-1H-pyrimidin-6-one
CID 136957646
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-pentan-3-ylamino]ethanol
CID 102715711
4-(1-hydroxypentan-3-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957293
2-[ethyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 137015594

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136979604) is 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one is CCC(CC)N(CCO)c1cc(=O)[nH]c(C)n1.
What is the InChIKey of 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JAQJRCAIFFITBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-10(5-2)15(6-7-16)11-8-12(17)14-9(3)13-11/h8,10,16H,4-7H2,1-3H3,(H,13,14,17).
What are the key properties of 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).