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

C18H17N7S — CID 22545208

IUPAC4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
SMILESCc1ccnc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)c1
InChIInChI=1S/C18H17N7S/c1-10-3-4-12-13(7-10)26-18(23-12)25-17-15(19)16(21-9-22-17)24-14-8-11(2)5-6-20-14/h3-9H,19H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyKXAKOFOVZXFNCW-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.17
Rot. Bonds4

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

4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine (PubChem CID 22545208) has the molecular formula C18H17N7S and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
PubChem CID22545208
Molecular FormulaC18H17N7S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
SMILESCc1ccnc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)c1
InChIInChI=1S/C18H17N7S/c1-10-3-4-12-13(7-10)26-18(23-12)25-17-15(19)16(21-9-22-17)24-14-8-11(2)5-6-20-14/h3-9H,19H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyKXAKOFOVZXFNCW-UHFFFAOYSA-N
XLogP4.17
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine (CID 22545208) is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine is Cc1ccnc(Nc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)c1.
What is the InChIKey of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine?
The InChIKey is KXAKOFOVZXFNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7S/c1-10-3-4-12-13(7-10)26-18(23-12)25-17-15(19)16(21-9-22-17)24-14-8-11(2)5-6-20-14/h3-9H,19H2,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine?
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine has a molecular weight of 363.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22545208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).