2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine

C10H13ClF3N3O — CID 114562485

IUPAC2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOCCCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C10H13ClF3N3O/c1-18-5-3-2-4-15-8-6-7(10(12,13)14)16-9(11)17-8/h6H,2-5H2,1H3,(H,15,16,17)
InChIKeyBJJJYYRJGZWMOO-UHFFFAOYSA-N
MW283.68 g/mol
LogP2.99
Rot. Bonds6

About 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562485) has the molecular formula C10H13ClF3N3O and a molecular weight of 283.68 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562485
Molecular FormulaC10H13ClF3N3O
Molecular Weight283.68 g/mol
Exact Mass283.07
IUPAC Name2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOCCCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C10H13ClF3N3O/c1-18-5-3-2-4-15-8-6-7(10(12,13)14)16-9(11)17-8/h6H,2-5H2,1H3,(H,15,16,17)
InChIKeyBJJJYYRJGZWMOO-UHFFFAOYSA-N
XLogP2.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.99
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-(5-methoxypentyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114131009
2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 106013798
2-chloro-N-(4-methoxybutyl)-6-methylpyrimidin-4-amine
CID 62480987
3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-methoxyethyl)propanamide
CID 114562871
2-chloro-N-[2-(2-methylpropoxy)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562937
N-[2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114562262
6-chloro-N-[4-(2-methoxyethoxy)butyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716177
6-chloro-2-N-(4-methoxybutyl)pyridine-2,4-diamine
CID 104923902
2-chloro-N-(3-methylpentan-3-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114174544
1-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114562913
1-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 114562693
2-chloro-N-(cyclohexylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562240

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562485) is 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine is COCCCCNc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is BJJJYYRJGZWMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O/c1-18-5-3-2-4-15-8-6-7(10(12,13)14)16-9(11)17-8/h6H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 283.68 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).