2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile

C17H19N5S — CID 169180437

IUPAC2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc(C)c1C#N
InChIInChI=1S/C17H19N5S/c1-9-12(8-18)17(22-16(19-9)11-6-7-11)21-13-4-3-5-14-15(13)20-10(2)23-14/h11,13H,3-7H2,1-2H3,(H,19,21,22)
InChIKeySGHJGDQFQGJHIA-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.79
Rot. Bonds3

About 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile

2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 169180437) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID169180437
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc(C)c1C#N
InChIInChI=1S/C17H19N5S/c1-9-12(8-18)17(22-16(19-9)11-6-7-11)21-13-4-3-5-14-15(13)20-10(2)23-14/h11,13H,3-7H2,1-2H3,(H,19,21,22)
InChIKeySGHJGDQFQGJHIA-UHFFFAOYSA-N
XLogP3.79
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile (CID 169180437) is 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile is Cc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc(C)c1C#N.
What is the InChIKey of 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is SGHJGDQFQGJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-9-12(8-18)17(22-16(19-9)11-6-7-11)21-13-4-3-5-14-15(13)20-10(2)23-14/h11,13H,3-7H2,1-2H3,(H,19,21,22).
What are the key properties of 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile?
2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 325.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169180437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).