N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

C20H16BrN5O3S — CID 43987163

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccccn2)c2nc3ccc(Br)cc3s2)nc(OC)n1
InChIInChI=1S/C20H16BrN5O3S/c1-28-17-10-15(23-19(25-17)29-2)18(27)26(11-13-5-3-4-8-22-13)20-24-14-7-6-12(21)9-16(14)30-20/h3-10H,11H2,1-2H3
InChIKeyJXTHAVFIDLWQBM-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.11
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 43987163) has the molecular formula C20H16BrN5O3S and a molecular weight of 486.35 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID43987163
Molecular FormulaC20H16BrN5O3S
Molecular Weight486.35 g/mol
Exact Mass485.02
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccccn2)c2nc3ccc(Br)cc3s2)nc(OC)n1
InChIInChI=1S/C20H16BrN5O3S/c1-28-17-10-15(23-19(25-17)29-2)18(27)26(11-13-5-3-4-8-22-13)20-24-14-7-6-12(21)9-16(14)30-20/h3-10H,11H2,1-2H3
InChIKeyJXTHAVFIDLWQBM-UHFFFAOYSA-N
XLogP4.11
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952550
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41056101
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 41056072
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986023
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055816
5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986481
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745
5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986482
6-bromo-N-methyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 171329025
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43987145
N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
CID 41004756

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide (CID 43987163) is N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide is COc1cc(C(=O)N(Cc2ccccn2)c2nc3ccc(Br)cc3s2)nc(OC)n1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is JXTHAVFIDLWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3S/c1-28-17-10-15(23-19(25-17)29-2)18(27)26(11-13-5-3-4-8-22-13)20-24-14-7-6-12(21)9-16(14)30-20/h3-10H,11H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 486.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 43987163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).