6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

C18H14ClN5S2 — CID 19136602

IUPAC6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2nc(Nc3ncnc(Sc4ccc(Cl)cc4)c3N)sc2c1
InChIInChI=1S/C18H14ClN5S2/c1-10-2-7-13-14(8-10)26-18(23-13)24-16-15(20)17(22-9-21-16)25-12-5-3-11(19)4-6-12/h2-9H,20H2,1H3,(H,21,22,23,24)
InChIKeyDZFMYEXBYIEOFA-UHFFFAOYSA-N
MW399.93 g/mol
LogP5.53
Rot. Bonds4

About 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 19136602) has the molecular formula C18H14ClN5S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
PubChem CID19136602
Molecular FormulaC18H14ClN5S2
Molecular Weight399.93 g/mol
Exact Mass399.04
IUPAC Name6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2nc(Nc3ncnc(Sc4ccc(Cl)cc4)c3N)sc2c1
InChIInChI=1S/C18H14ClN5S2/c1-10-2-7-13-14(8-10)26-18(23-13)24-16-15(20)17(22-9-21-16)25-12-5-3-11(19)4-6-12/h2-9H,20H2,1H3,(H,21,22,23,24)
InChIKeyDZFMYEXBYIEOFA-UHFFFAOYSA-N
XLogP5.53
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19149887
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150084
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135845
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19150088
2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544569
4-N-(3-chloro-2-methylphenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 22545323
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (CID 19136602) is 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is Cc1ccc2nc(Nc3ncnc(Sc4ccc(Cl)cc4)c3N)sc2c1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The InChIKey is DZFMYEXBYIEOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5S2/c1-10-2-7-13-14(8-10)26-18(23-13)24-16-15(20)17(22-9-21-16)25-12-5-3-11(19)4-6-12/h2-9H,20H2,1H3,(H,21,22,23,24).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 399.93 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19136602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).