4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C14H15N7OS — CID 135541580

IUPAC4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(-n2nnnc2CSc2nc(N)cc(=O)[nH]2)cc1C
InChIInChI=1S/C14H15N7OS/c1-8-3-4-10(5-9(8)2)21-12(18-19-20-21)7-23-14-16-11(15)6-13(22)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,22)
InChIKeyMMMARWGRWCCLGL-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.24
Rot. Bonds4

About 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135541580) has the molecular formula C14H15N7OS and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135541580
Molecular FormulaC14H15N7OS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(-n2nnnc2CSc2nc(N)cc(=O)[nH]2)cc1C
InChIInChI=1S/C14H15N7OS/c1-8-3-4-10(5-9(8)2)21-12(18-19-20-21)7-23-14-16-11(15)6-13(22)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,22)
InChIKeyMMMARWGRWCCLGL-UHFFFAOYSA-N
XLogP1.24
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55861827
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961
1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135445075
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
4-amino-2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473743
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555
4-amino-2-[(5-aminopyrazin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136726580
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135541580) is 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(-n2nnnc2CSc2nc(N)cc(=O)[nH]2)cc1C.
What is the InChIKey of 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is MMMARWGRWCCLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7OS/c1-8-3-4-10(5-9(8)2)21-12(18-19-20-21)7-23-14-16-11(15)6-13(22)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,22).
What are the key properties of 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 329.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135541580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).