5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

C9H11ClF3N3O — CID 81425720

IUPAC5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCCC(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O/c1-17-8-15-5-6(10)7(16-8)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyMKYHSNXGPWWLNZ-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.89
Rot. Bonds5

About 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (PubChem CID 81425720) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
PubChem CID81425720
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCCC(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O/c1-17-8-15-5-6(10)7(16-8)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyMKYHSNXGPWWLNZ-UHFFFAOYSA-N
XLogP2.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.89
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

2-chloro-N-ethyl-5-fluoropyrimidin-4-amine
CID 1712972
2,5-dichloro-N-methylpyrimidin-4-amine
CID 18981247
2,5-dichloro-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 79631957
2-chloro-5-fluoro-N-(propan-2-yl)pyrimidin-4-amine
CID 58336990
5-Chloro-2-fluoropyrimidin-4-amine
CID 590135
4-N-(2,2-difluoroethyl)-5-fluoro-2-N-(2-methoxyethyl)-2-N-methylpyrimidine-2,4-diamine
CID 126829731
5-Chloro-2-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-amine
CID 21668106
2,5-dichloro-N-(2,2-difluoroethyl)pyrimidin-4-amine
CID 46854988
4-N-ethyl-2-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 57584512
2-chloro-N-ethyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 57584739
2-butoxy-N-ethyl-5-fluoropyrimidin-4-amine
CID 57818761
5-fluoro-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 57819153

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (CID 81425720) is 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is COc1ncc(Cl)c(NCCCC(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The InChIKey is MKYHSNXGPWWLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-17-8-15-5-6(10)7(16-8)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine has a molecular weight of 269.65 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is sourced from PubChem (CID 81425720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).