5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one

C12H20ClN3O — CID 114582685

IUPAC5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C12H20ClN3O/c1-3-5-6-9(4-2)7-16-8-15-11(13)10(14)12(16)17/h8-9H,3-7,14H2,1-2H3
InChIKeyVREAPOQDNKQRSS-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.70
Rot. Bonds6

About 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one

5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one (PubChem CID 114582685) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
PubChem CID114582685
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C12H20ClN3O/c1-3-5-6-9(4-2)7-16-8-15-11(13)10(14)12(16)17/h8-9H,3-7,14H2,1-2H3
InChIKeyVREAPOQDNKQRSS-UHFFFAOYSA-N
XLogP2.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one
CID 114224997
5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
5-Amino-6-chloro-3-decylpyrimidin-4-one
CID 113604298
6-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 113868600
6-Chloro-3-(2-ethylhexyl)pyrimidin-4-one
CID 114582244
5-Amino-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582460
5-Amino-6-chloro-3-(2-ethylcyclohexyl)pyrimidin-4-one
CID 114582470
5-Amino-6-chloro-3-pentylpyrimidin-4-one
CID 114582471
5-Amino-6-chloro-3-octylpyrimidin-4-one
CID 114582472
5-Amino-6-chloro-3-(4-ethylcyclohexyl)pyrimidin-4-one
CID 114582514
5-Amino-6-chloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582543
5-Amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
CID 114582565

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one (CID 114582685) is 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one is CCCCC(CC)Cn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
The InChIKey is VREAPOQDNKQRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-5-6-9(4-2)7-16-8-15-11(13)10(14)12(16)17/h8-9H,3-7,14H2,1-2H3.
What are the key properties of 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one has a molecular weight of 257.76 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one is sourced from PubChem (CID 114582685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).