6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

C20H18N6OS — CID 22543272

IUPAC6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc2nc(Nc3ncnc(N4CCc5ccccc54)c3N)sc2c1
InChIInChI=1S/C20H18N6OS/c1-27-13-6-7-14-16(10-13)28-20(24-14)25-18-17(21)19(23-11-22-18)26-9-8-12-4-2-3-5-15(12)26/h2-7,10-11H,8-9,21H2,1H3,(H,22,23,24,25)
InChIKeyDAOSMPREHNBKKF-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.11
Rot. Bonds4

About 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 22543272) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
PubChem CID22543272
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc2nc(Nc3ncnc(N4CCc5ccccc54)c3N)sc2c1
InChIInChI=1S/C20H18N6OS/c1-27-13-6-7-14-16(10-13)28-20(24-14)25-18-17(21)19(23-11-22-18)26-9-8-12-4-2-3-5-15(12)26/h2-7,10-11H,8-9,21H2,1H3,(H,22,23,24,25)
InChIKeyDAOSMPREHNBKKF-UHFFFAOYSA-N
XLogP4.11
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,3-dihydroindol-1-yl)-4-N-(2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 22543205
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139138
6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
6-imidazol-1-yl-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150870
6-N-(2,5-dimethoxyphenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19142735
6-(2,3-dihydroindol-1-yl)-4-N-(2-methoxyphenyl)pyrimidine-4,5-diamine
CID 22543245
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143485
6-(2,3-dihydroindol-1-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 22543241
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541931
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 19136044
4-N-(3,4-dichlorophenyl)-6-(2,3-dihydroindol-1-yl)pyrimidine-4,5-diamine
CID 22543153

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (CID 22543272) is 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is COc1ccc2nc(Nc3ncnc(N4CCc5ccccc54)c3N)sc2c1.
What is the InChIKey of 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The InChIKey is DAOSMPREHNBKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-27-13-6-7-14-16(10-13)28-20(24-14)25-18-17(21)19(23-11-22-18)26-9-8-12-4-2-3-5-15(12)26/h2-7,10-11H,8-9,21H2,1H3,(H,22,23,24,25).
What are the key properties of 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 390.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22543272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).