2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one

C15H16N4OS — CID 135417601

IUPAC2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C15H16N4OS/c1-15(2,3)11-8-12(20)18-13(17-11)19-14-16-9-6-4-5-7-10(9)21-14/h4-8H,1-3H3,(H2,16,17,18,19,20)
InChIKeyGOCVEACYDQQZHF-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.42
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one

2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 135417601) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID135417601
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C15H16N4OS/c1-15(2,3)11-8-12(20)18-13(17-11)19-14-16-9-6-4-5-7-10(9)21-14/h4-8H,1-3H3,(H2,16,17,18,19,20)
InChIKeyGOCVEACYDQQZHF-UHFFFAOYSA-N
XLogP3.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135401699
2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135463192
3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 86768157
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
N-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)nitramide
CID 136690815
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
CID 50879002
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
CID 82784813
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685853

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one (CID 135417601) is 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(Nc2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is GOCVEACYDQQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-15(2,3)11-8-12(20)18-13(17-11)19-14-16-9-6-4-5-7-10(9)21-14/h4-8H,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one?
2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 300.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).