2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide

C21H19N5OS — CID 1082784

IUPAC2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C21H19N5OS/c1-12-8-4-5-9-15(12)24-19(27)18-13(2)22-20(23-14(18)3)26-21-25-16-10-6-7-11-17(16)28-21/h4-11H,1-3H3,(H,24,27)(H,22,23,25,26)
InChIKeyIQFGNSRQXIDRSG-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.01
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide

2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide (PubChem CID 1082784) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
PubChem CID1082784
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C21H19N5OS/c1-12-8-4-5-9-15(12)24-19(27)18-13(2)22-20(23-14(18)3)26-21-25-16-10-6-7-11-17(16)28-21/h4-11H,1-3H3,(H,24,27)(H,22,23,25,26)
InChIKeyIQFGNSRQXIDRSG-UHFFFAOYSA-N
XLogP5.01
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide (CID 1082784) is 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide is Cc1ccccc1NC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide?
The InChIKey is IQFGNSRQXIDRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-12-8-4-5-9-15(12)24-19(27)18-13(2)22-20(23-14(18)3)26-21-25-16-10-6-7-11-17(16)28-21/h4-11H,1-3H3,(H,24,27)(H,22,23,25,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide?
2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethyl-N-(2-methylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 1082784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).