2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine

C15H20ClN3S — CID 80972406

IUPAC2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
SMILESCc1ccc(CNc2nc(C(C)(C)C)nc(Cl)c2C)s1
InChIInChI=1S/C15H20ClN3S/c1-9-6-7-11(20-9)8-17-13-10(2)12(16)18-14(19-13)15(3,4)5/h6-7H,8H2,1-5H3,(H,17,18,19)
InChIKeyLKOHHUIXQZXWSN-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.72
Rot. Bonds3

About 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine (PubChem CID 80972406) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
PubChem CID80972406
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
SMILESCc1ccc(CNc2nc(C(C)(C)C)nc(Cl)c2C)s1
InChIInChI=1S/C15H20ClN3S/c1-9-6-7-11(20-9)8-17-13-10(2)12(16)18-14(19-13)15(3,4)5/h6-7H,8H2,1-5H3,(H,17,18,19)
InChIKeyLKOHHUIXQZXWSN-UHFFFAOYSA-N
XLogP4.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-N,5-dimethyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80984832
3-chloro-N-[(5-methylthiophen-2-yl)methyl]pyrazin-2-amine
CID 62057964
4-chloro-N-[(5-methylthiophen-2-yl)methyl]-1,2,5-thiadiazol-3-amine
CID 62057962
2-tert-butyl-6-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 80979589
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80978050
3,5-dichloro-2-N-ethyl-6-N-[(5-methylthiophen-2-yl)methyl]pyridine-2,6-diamine
CID 102757761
2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine
CID 114156509
2-tert-butyl-6-chloro-N-(2,2-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 103463623
6-chloro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 63023616
3-chloro-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine
CID 62057687
2-tert-butyl-6-chloro-N-(4-chlorophenyl)-5-methylpyrimidin-4-amine
CID 80974542
2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]acetamide
CID 80970188

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine (CID 80972406) is 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine is Cc1ccc(CNc2nc(C(C)(C)C)nc(Cl)c2C)s1.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is LKOHHUIXQZXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-9-6-7-11(20-9)8-17-13-10(2)12(16)18-14(19-13)15(3,4)5/h6-7H,8H2,1-5H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 309.87 g/mol, XLogP of 4.72, 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-5-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 80972406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).