4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

C18H22N6S — CID 19135845

IUPAC4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCc1ccc2nc(Nc3ncnc(NC4CCCCC4)c3N)sc2c1
InChIInChI=1S/C18H22N6S/c1-11-7-8-13-14(9-11)25-18(23-13)24-17-15(19)16(20-10-21-17)22-12-5-3-2-4-6-12/h7-10,12H,2-6,19H2,1H3,(H2,20,21,22,23,24)
InChIKeyAAJDNORYZWTPJE-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.47
Rot. Bonds4

About 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 19135845) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
PubChem CID19135845
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCc1ccc2nc(Nc3ncnc(NC4CCCCC4)c3N)sc2c1
InChIInChI=1S/C18H22N6S/c1-11-7-8-13-14(9-11)25-18(23-13)24-17-15(19)16(20-10-21-17)22-12-5-3-2-4-6-12/h7-10,12H,2-6,19H2,1H3,(H2,20,21,22,23,24)
InChIKeyAAJDNORYZWTPJE-UHFFFAOYSA-N
XLogP4.47
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
6-(2-ethylpiperidin-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19140494
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19149887
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144485
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144764
6-N-(4-butylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540079
6-imidazol-1-yl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150162
6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19136602

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (CID 19135845) is 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is Cc1ccc2nc(Nc3ncnc(NC4CCCCC4)c3N)sc2c1.
What is the InChIKey of 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The InChIKey is AAJDNORYZWTPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-11-7-8-13-14(9-11)25-18(23-13)24-17-15(19)16(20-10-21-17)22-12-5-3-2-4-6-12/h7-10,12H,2-6,19H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 354.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19135845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).