4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one

C12H21N3O3 — CID 136817764

IUPAC4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCCC(CC)C(O)CNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H21N3O3/c1-4-8(5-2)9(16)6-13-11-10(18-3)12(17)15-7-14-11/h7-9,16H,4-6H2,1-3H3,(H2,13,14,15,17)
InChIKeyKAILCFFHQDKJNZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.99
Rot. Bonds7

About 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136817764) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136817764
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCCC(CC)C(O)CNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H21N3O3/c1-4-8(5-2)9(16)6-13-11-10(18-3)12(17)15-7-14-11/h7-9,16H,4-6H2,1-3H3,(H2,13,14,15,17)
InChIKeyKAILCFFHQDKJNZ-UHFFFAOYSA-N
XLogP0.99
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586557
4-(2-ethylhexylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136701818
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136703831
4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703837
4-[(2-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136703840
4-[2-(2-hydroxyethyl)pentylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136704103
4-[2-(2-aminoethyl)pentylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136704105
4-[[2-(hydroxymethyl)cyclopentyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136746820
4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136746831
5-methoxy-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750472
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136758190

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136817764) is 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one is CCC(CC)C(O)CNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is KAILCFFHQDKJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-8(5-2)9(16)6-13-11-10(18-3)12(17)15-7-14-11/h7-9,16H,4-6H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-hydroxypentyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136817764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).