4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

C22H18N6OS2 — CID 135425015

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1ccc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C22H18N6OS2/c1-12-7-8-16-15(9-12)13(2)23-20(25-16)28-21-24-14(10-19(29)27-21)11-30-22-26-17-5-3-4-6-18(17)31-22/h3-10H,11H2,1-2H3,(H2,23,24,25,27,28,29)
InChIKeyLCYYOBSZDJWCII-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.98
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135425015) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135425015
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1ccc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C22H18N6OS2/c1-12-7-8-16-15(9-12)13(2)23-20(25-16)28-21-24-14(10-19(29)27-21)11-30-22-26-17-5-3-4-6-18(17)31-22/h3-10H,11H2,1-2H3,(H2,23,24,25,27,28,29)
InChIKeyLCYYOBSZDJWCII-UHFFFAOYSA-N
XLogP4.98
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (CID 135425015) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is Cc1ccc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is LCYYOBSZDJWCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS2/c1-12-7-8-16-15(9-12)13(2)23-20(25-16)28-21-24-14(10-19(29)27-21)11-30-22-26-17-5-3-4-6-18(17)31-22/h3-10H,11H2,1-2H3,(H2,23,24,25,27,28,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 446.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4,6-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135425015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).