2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one

C19H17N7OS — CID 135420404

IUPAC2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H17N7OS/c1-13-7-9-14(10-8-13)20-18-21-15(11-17(27)22-18)12-28-19-23-24-25-26(19)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H2,20,21,22,27)
InChIKeyZAMNYYONJJGJGX-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.09
Rot. Bonds6

About 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one

2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135420404) has the molecular formula C19H17N7OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135420404
Molecular FormulaC19H17N7OS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H17N7OS/c1-13-7-9-14(10-8-13)20-18-21-15(11-17(27)22-18)12-28-19-23-24-25-26(19)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H2,20,21,22,27)
InChIKeyZAMNYYONJJGJGX-UHFFFAOYSA-N
XLogP3.09
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
CID 941018
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
2-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 972372
2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996039
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7633368
N-(2-methyl-3H-benzimidazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 6499887
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135420404) is 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc(Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is ZAMNYYONJJGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS/c1-13-7-9-14(10-8-13)20-18-21-15(11-17(27)22-18)12-28-19-23-24-25-26(19)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H2,20,21,22,27).
What are the key properties of 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 391.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135420404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).