4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine

C10H13F3N4S — CID 106772556

IUPAC4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCC2CCCS2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)9-16-7(14)4-8(17-9)15-5-6-2-1-3-18-6/h4,6H,1-3,5H2,(H3,14,15,16,17)
InChIKeyMNXNZKHMBZMUSD-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.39
Rot. Bonds3

About 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106772556) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106772556
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCC2CCCS2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)9-16-7(14)4-8(17-9)15-5-6-2-1-3-18-6/h4,6H,1-3,5H2,(H3,14,15,16,17)
InChIKeyMNXNZKHMBZMUSD-UHFFFAOYSA-N
XLogP2.39
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80965810
6-hydrazinyl-N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775909
2-propyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80950697
2-N-methyl-6-N-(thiolan-2-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718955
6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine
CID 104924760
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498
6-hydrazinyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 80926536
2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80951538
1-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 106772295
6-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80646834
2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethanol
CID 106770327
6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 116796124

Frequently Asked Questions

What is the IUPAC name of 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106772556) is 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is Nc1cc(NCC2CCCS2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is MNXNZKHMBZMUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c11-10(12,13)9-16-7(14)4-8(17-9)15-5-6-2-1-3-18-6/h4,6H,1-3,5H2,(H3,14,15,16,17).
What are the key properties of 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 278.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106772556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).