5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one

C9H14ClN3O2 — CID 114582607

IUPAC5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one
SMILESCOCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3O2/c1-15-5-3-2-4-13-6-12-8(10)7(11)9(13)14/h6H,2-5,11H2,1H3
InChIKeyPVLLMPPYSGSUHO-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.91
Rot. Bonds5

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

5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one (PubChem CID 114582607) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one
PubChem CID114582607
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one
SMILESCOCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3O2/c1-15-5-3-2-4-13-6-12-8(10)7(11)9(13)14/h6H,2-5,11H2,1H3
InChIKeyPVLLMPPYSGSUHO-UHFFFAOYSA-N
XLogP0.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582508
5-Amino-6-chloro-3-(3-methoxy-3-methylbutyl)pyrimidin-4-one
CID 103036362
5-Amino-6-chloro-3-[2-(3-methoxypropoxy)ethyl]pyrimidin-4-one
CID 103182131
5-Amino-6-chloro-3-[3-(2-methoxyethoxy)propyl]pyrimidin-4-one
CID 103411726
5-Amino-6-chloro-3-(2-propoxyethyl)pyrimidin-4-one
CID 106455821
5-Amino-6-chloro-3-(oxan-3-yl)pyrimidin-4-one
CID 107137207
5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
5-Amino-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582460
5-Amino-6-chloro-3-pentylpyrimidin-4-one
CID 114582471
5-Amino-3-(2-butoxyethyl)-6-chloropyrimidin-4-one
CID 114582486
5-Amino-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one
CID 114582510
5-Amino-6-chloro-3-(2-propan-2-yloxyethyl)pyrimidin-4-one
CID 114582529

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one (CID 114582607) is 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one is COCCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one?
The InChIKey is PVLLMPPYSGSUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-15-5-3-2-4-13-6-12-8(10)7(11)9(13)14/h6H,2-5,11H2,1H3.
What are the key properties of 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one?
5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one has a molecular weight of 231.68 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(4-methoxybutyl)pyrimidin-4-one is sourced from PubChem (CID 114582607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).