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

C22H19N7OS — CID 44564788

IUPAC2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H19N7OS/c1-13-11-20(29-28-13)26-19-9-10-23-22(27-19)24-14-7-8-15(17(12-14)30-2)21-25-16-5-3-4-6-18(16)31-21/h3-12H,1-2H3,(H3,23,24,26,27,28,29)
InChIKeyHSMLVQPVLGLUCI-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.28
Rot. Bonds6

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

2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44564788) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44564788
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H19N7OS/c1-13-11-20(29-28-13)26-19-9-10-23-22(27-19)24-14-7-8-15(17(12-14)30-2)21-25-16-5-3-4-6-18(16)31-21/h3-12H,1-2H3,(H3,23,24,26,27,28,29)
InChIKeyHSMLVQPVLGLUCI-UHFFFAOYSA-N
XLogP5.28
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44564788) is 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is HSMLVQPVLGLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-13-11-20(29-28-13)26-19-9-10-23-22(27-19)24-14-7-8-15(17(12-14)30-2)21-25-16-5-3-4-6-18(16)31-21/h3-12H,1-2H3,(H3,23,24,26,27,28,29).
What are the key properties of 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 429.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44564788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).