4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

C13H21F3N4O — CID 106773058

IUPAC4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCCOCCCNc1cc(NC)nc(C(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-3-4-7-21-8-5-6-18-11-9-10(17-2)19-12(20-11)13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyKTEORJGVMAIVDV-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.16
Rot. Bonds9

About 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106773058) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106773058
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCCOCCCNc1cc(NC)nc(C(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-3-4-7-21-8-5-6-18-11-9-10(17-2)19-12(20-11)13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyKTEORJGVMAIVDV-UHFFFAOYSA-N
XLogP3.16
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-4-N-octyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772673
6-N-ethyl-4-N-pentyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770433
4-N-(2-butoxyethyl)-2-cyclopropyl-6-N-methylpyrimidine-4,6-diamine
CID 80957513
2-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propoxy]ethanol
CID 106311254
4-N-(3-ethoxypropyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933354
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846982
2-tert-butyl-4-N-(2-ethoxyethyl)-6-N-methylpyrimidine-4,6-diamine
CID 80966986
N-methyl-3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanamide
CID 106771575
N-(3-butoxypropyl)-6-chloro-2-methylpyrimidin-4-amine
CID 115605791
2-tert-butyl-4-N-(3-ethoxypropyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80967735
4-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846872
4-N-(2-ethoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106773034

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106773058) is 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCCCOCCCNc1cc(NC)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is KTEORJGVMAIVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-3-4-7-21-8-5-6-18-11-9-10(17-2)19-12(20-11)13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 306.33 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-butoxypropyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106773058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).