5-amino-6-chloro-3-dodecylpyrimidin-4-one

C16H28ClN3O — CID 114582630

IUPAC5-amino-6-chloro-3-dodecylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C16H28ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-19-15(17)14(18)16(20)21/h13H,2-12,18H2,1H3
InChIKeySQUVXOQRAWLZDJ-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.40
Rot. Bonds11

About 5-amino-6-chloro-3-dodecylpyrimidin-4-one

5-amino-6-chloro-3-dodecylpyrimidin-4-one (PubChem CID 114582630) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 5-amino-6-chloro-3-dodecylpyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-dodecylpyrimidin-4-one
PubChem CID114582630
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name5-amino-6-chloro-3-dodecylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C16H28ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-19-15(17)14(18)16(20)21/h13H,2-12,18H2,1H3
InChIKeySQUVXOQRAWLZDJ-UHFFFAOYSA-N
XLogP4.40
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-ethyl-N-methylacetamide
CID 114582727
6-chloro-9-pentylpurin-2-amine
CID 139201177
5-amino-6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
CID 114582544
5,6-dichloro-3-(5-hydroxypentyl)pyrimidin-4-one
CID 114583119
5-amino-6-chloro-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidin-4-one
CID 114582536
1-decyl-4,5-dimethylimidazole
CID 116621792
3-nonylthieno[3,2-d]pyrimidin-4-one
CID 115582352
5-hexyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 70010817
3-hexylthieno[3,2-d]pyrimidin-4-one
CID 115582354
1-methyl-5-pentylpyrazolo[5,4-d]pyrimidin-4-one
CID 163346905

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-dodecylpyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-dodecylpyrimidin-4-one (CID 114582630) is 5-amino-6-chloro-3-dodecylpyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-dodecylpyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-dodecylpyrimidin-4-one is CCCCCCCCCCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-dodecylpyrimidin-4-one?
The InChIKey is SQUVXOQRAWLZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-19-15(17)14(18)16(20)21/h13H,2-12,18H2,1H3.
What are the key properties of 5-amino-6-chloro-3-dodecylpyrimidin-4-one?
5-amino-6-chloro-3-dodecylpyrimidin-4-one has a molecular weight of 313.87 g/mol, XLogP of 4.40, 11 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-dodecylpyrimidin-4-one is sourced from PubChem (CID 114582630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).