2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

C18H17N7OS2 — CID 135456339

IUPAC2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc2c(C)nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc2c1
InChIInChI=1S/C18H17N7OS2/c1-9-4-5-13-10(2)19-16(21-14(13)6-9)23-17-20-12(7-15(26)22-17)8-27-18-25-24-11(3)28-18/h4-7H,8H2,1-3H3,(H2,19,20,21,22,23,26)
InChIKeyOCULECIKOMLOOC-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135456339) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135456339
Molecular FormulaC18H17N7OS2
Molecular Weight411.52 g/mol
Exact Mass411.09
IUPAC Name2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc2c(C)nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc2c1
InChIInChI=1S/C18H17N7OS2/c1-9-4-5-13-10(2)19-16(21-14(13)6-9)23-17-20-12(7-15(26)22-17)8-27-18-25-24-11(3)28-18/h4-7H,8H2,1-3H3,(H2,19,20,21,22,23,26)
InChIKeyOCULECIKOMLOOC-UHFFFAOYSA-N
XLogP3.53
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135456339) is 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc2c(C)nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc2c1.
What is the InChIKey of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is OCULECIKOMLOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS2/c1-9-4-5-13-10(2)19-16(21-14(13)6-9)23-17-20-12(7-15(26)22-17)8-27-18-25-24-11(3)28-18/h4-7H,8H2,1-3H3,(H2,19,20,21,22,23,26).
What are the key properties of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 411.52 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135456339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).