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

C13H22N4S — CID 80965810

IUPAC2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)c1nc(N)cc(NCC2CCCS2)n1
InChIInChI=1S/C13H22N4S/c1-13(2,3)12-16-10(14)7-11(17-12)15-8-9-5-4-6-18-9/h7,9H,4-6,8H2,1-3H3,(H3,14,15,16,17)
InChIKeyMTSZQKOVFNKTDO-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.66
Rot. Bonds3

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

2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 80965810) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID80965810
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)c1nc(N)cc(NCC2CCCS2)n1
InChIInChI=1S/C13H22N4S/c1-13(2,3)12-16-10(14)7-11(17-12)15-8-9-5-4-6-18-9/h7,9H,4-6,8H2,1-3H3,(H3,14,15,16,17)
InChIKeyMTSZQKOVFNKTDO-UHFFFAOYSA-N
XLogP2.66
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772556
2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80951538
2-propyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80950697
2-tert-butyl-4-N-[(2-methylcyclopropyl)methyl]pyrimidine-4,6-diamine
CID 113464266
6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine
CID 104924760
6-hydrazinyl-N-(thian-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775909
6-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80646834
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498
2-tert-butyl-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine
CID 106015132
6-hydrazinyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 80926536
6-N-propyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 80852734
2-N-methyl-6-N-(thiolan-2-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718955

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 80965810) is 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine is CC(C)(C)c1nc(N)cc(NCC2CCCS2)n1.
What is the InChIKey of 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is MTSZQKOVFNKTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-13(2,3)12-16-10(14)7-11(17-12)15-8-9-5-4-6-18-9/h7,9H,4-6,8H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?
2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 266.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80965810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).