4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C23H24N6S — CID 155559716

IUPAC4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C23H24N6S/c1-16-15-24-22(25-17-9-11-18(12-10-17)29-13-5-2-6-14-29)27-21(16)28-23-26-19-7-3-4-8-20(19)30-23/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyGEJKIFCDSKSZMS-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.87
Rot. Bonds5

About 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 155559716) has the molecular formula C23H24N6S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID155559716
Molecular FormulaC23H24N6S
Molecular Weight416.55 g/mol
Exact Mass416.18
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C23H24N6S/c1-16-15-24-22(25-17-9-11-18(12-10-17)29-13-5-2-6-14-29)27-21(16)28-23-26-19-7-3-4-8-20(19)30-23/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyGEJKIFCDSKSZMS-UHFFFAOYSA-N
XLogP5.87
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 155559716) is 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GEJKIFCDSKSZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6S/c1-16-15-24-22(25-17-9-11-18(12-10-17)29-13-5-2-6-14-29)27-21(16)28-23-26-19-7-3-4-8-20(19)30-23/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 416.55 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155559716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).