2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C21H17N7S — CID 44564787

IUPAC2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1
InChIInChI=1S/C21H17N7S/c1-13-12-19(28-27-13)25-18-10-11-22-21(26-18)23-15-8-6-14(7-9-15)20-24-16-4-2-3-5-17(16)29-20/h2-12H,1H3,(H3,22,23,25,26,27,28)
InChIKeyKOFCLQKGQYBGNB-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.27
Rot. Bonds5

About 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44564787) has the molecular formula C21H17N7S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44564787
Molecular FormulaC21H17N7S
Molecular Weight399.48 g/mol
Exact Mass399.13
IUPAC Name2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1
InChIInChI=1S/C21H17N7S/c1-13-12-19(28-27-13)25-18-10-11-22-21(26-18)23-15-8-6-14(7-9-15)20-24-16-4-2-3-5-17(16)29-20/h2-12H,1H3,(H3,22,23,25,26,27,28)
InChIKeyKOFCLQKGQYBGNB-UHFFFAOYSA-N
XLogP5.27
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44564787) is 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1.
What is the InChIKey of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is KOFCLQKGQYBGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7S/c1-13-12-19(28-27-13)25-18-10-11-22-21(26-18)23-15-8-6-14(7-9-15)20-24-16-4-2-3-5-17(16)29-20/h2-12H,1H3,(H3,22,23,25,26,27,28).
What are the key properties of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 399.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44564787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).