2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine

C14H22ClN3S — CID 80951538

IUPAC2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NCC2CCCCS2)n1
InChIInChI=1S/C14H22ClN3S/c1-14(2,3)13-17-11(15)8-12(18-13)16-9-10-6-4-5-7-19-10/h8,10H,4-7,9H2,1-3H3,(H,16,17,18)
InChIKeyJUNNQSXUHMRETK-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.13
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine

2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine (PubChem CID 80951538) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
PubChem CID80951538
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NCC2CCCCS2)n1
InChIInChI=1S/C14H22ClN3S/c1-14(2,3)13-17-11(15)8-12(18-13)16-9-10-6-4-5-7-19-10/h8,10H,4-7,9H2,1-3H3,(H,16,17,18)
InChIKeyJUNNQSXUHMRETK-UHFFFAOYSA-N
XLogP4.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-methyl-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80612105
2-tert-butyl-4-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80965810
2-[[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 80950997
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
2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 96653247
[2-[[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 80951232
2-tert-butyl-6-chloro-N-(oxan-3-ylmethyl)pyrimidin-4-amine
CID 80954111
6-hydrazinyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
CID 80926536
4-N-(thiolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772556
2-hydrazinyl-6-methyl-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80926454
6-N-propyl-4-N-(thian-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 80852734

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine (CID 80951538) is 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine is CC(C)(C)c1nc(Cl)cc(NCC2CCCCS2)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is JUNNQSXUHMRETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-14(2,3)13-17-11(15)8-12(18-13)16-9-10-6-4-5-7-19-10/h8,10H,4-7,9H2,1-3H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 299.87 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 80951538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).