2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine

C16H17N5S — CID 122282312

IUPAC2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(Nc3cc(N4CCCC4)ncn3)ccc2s1
InChIInChI=1S/C16H17N5S/c1-11-19-13-8-12(4-5-14(13)22-11)20-15-9-16(18-10-17-15)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18,20)
InChIKeyRDGXXESCYCESSX-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.74
Rot. Bonds3

About 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine

2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine (PubChem CID 122282312) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine
PubChem CID122282312
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(Nc3cc(N4CCCC4)ncn3)ccc2s1
InChIInChI=1S/C16H17N5S/c1-11-19-13-8-12(4-5-14(13)22-11)20-15-9-16(18-10-17-15)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18,20)
InChIKeyRDGXXESCYCESSX-UHFFFAOYSA-N
XLogP3.74
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
4-N,4-N-dimethyl-1-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 112855770
1,3-dimethyl-5-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzimidazol-2-one
CID 22433058
5-[(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 22432880
N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282279
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
6-piperidin-1-yl-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112856096
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide
CID 67347329
6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112864677
N-(4-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine (CID 122282312) is 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine is Cc1nc2cc(Nc3cc(N4CCCC4)ncn3)ccc2s1.
What is the InChIKey of 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine?
The InChIKey is RDGXXESCYCESSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-19-13-8-12(4-5-14(13)22-11)20-15-9-16(18-10-17-15)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18,20).
What are the key properties of 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine?
2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine has a molecular weight of 311.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 122282312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).