2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine

C12H17ClF3N3O — CID 106013798

IUPAC2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)OCCCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H17ClF3N3O/c1-8(2)20-6-4-3-5-17-10-7-9(12(14,15)16)18-11(13)19-10/h7-8H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyCMFLIQGDOCRNBB-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.77
Rot. Bonds7

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

2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106013798) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106013798
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC Name2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)OCCCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H17ClF3N3O/c1-8(2)20-6-4-3-5-17-10-7-9(12(14,15)16)18-11(13)19-10/h7-8H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyCMFLIQGDOCRNBB-UHFFFAOYSA-N
XLogP3.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.77
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-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562485
2-chloro-N-(5-methoxypentyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114131009
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-2-propan-2-yl-N-(4-propan-2-yloxybutyl)pyrimidin-4-amine
CID 114137332
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
3-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-methoxyethyl)propanamide
CID 114562871
2-chloro-N-(4-methylpentan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562241
6-chloro-2-N-(4-propan-2-yloxybutyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 106014722
2-chloro-N-pentan-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562202
2-chloro-N-(cyclohexylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562240

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 106013798) is 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine is CC(C)OCCCCNc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is CMFLIQGDOCRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O/c1-8(2)20-6-4-3-5-17-10-7-9(12(14,15)16)18-11(13)19-10/h7-8H,3-6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 311.74 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106013798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).