5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one

C11H18ClN3O2 — CID 137004997

IUPAC5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCOCC(Nc1nc[nH]c(=O)c1Cl)C(C)C
InChIInChI=1S/C11H18ClN3O2/c1-4-17-5-8(7(2)3)15-10-9(12)11(16)14-6-13-10/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyFESZOUROFASVGS-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.90
Rot. Bonds6

About 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 137004997) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID137004997
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCOCC(Nc1nc[nH]c(=O)c1Cl)C(C)C
InChIInChI=1S/C11H18ClN3O2/c1-4-17-5-8(7(2)3)15-10-9(12)11(16)14-6-13-10/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyFESZOUROFASVGS-UHFFFAOYSA-N
XLogP1.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136738997
5-chloro-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764969
5-chloro-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764986
5-chloro-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764996
4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136805763
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136824075
5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824090
5-chloro-4-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901078
4-[(4-amino-1-methoxybutan-2-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136901098
5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901121

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 137004997) is 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one is CCOCC(Nc1nc[nH]c(=O)c1Cl)C(C)C.
What is the InChIKey of 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is FESZOUROFASVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-4-17-5-8(7(2)3)15-10-9(12)11(16)14-6-13-10/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137004997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).