4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

C21H20N6OS — CID 19149673

IUPAC4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCc1nc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)sc1C
InChIInChI=1S/C21H20N6OS/c1-13-14(2)29-21(25-13)27-20-18(22)19(23-12-24-20)26-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-12H,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyKWKKCVKTBUNVET-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.41
Rot. Bonds6

About 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19149673) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19149673
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCc1nc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)sc1C
InChIInChI=1S/C21H20N6OS/c1-13-14(2)29-21(25-13)27-20-18(22)19(23-12-24-20)26-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-12H,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyKWKKCVKTBUNVET-UHFFFAOYSA-N
XLogP5.41
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19150053
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
6-N-(3-chlorophenyl)-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19148355
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
6-chloro-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5-diamine
CID 23477554
6-N-(3-chloro-4-fluorophenyl)-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19149642
4-N-(4-methyl-2-pyridinyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545280
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
5,6-dimethyl-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 757216
4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153925

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (CID 19149673) is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is Cc1nc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)sc1C.
What is the InChIKey of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is KWKKCVKTBUNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-14(2)29-21(25-13)27-20-18(22)19(23-12-24-20)26-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-12H,22H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 404.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19149673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).