2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile

C27H20N6O2S — CID 136968988

IUPAC2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(-n3cc(CO)nn3)cc2)[nH]c1=O
InChIInChI=1S/C27H20N6O2S/c28-14-24-25(21-10-8-20(9-11-21)19-4-2-1-3-5-19)29-27(30-26(24)35)36-17-18-6-12-23(13-7-18)33-15-22(16-34)31-32-33/h1-13,15,34H,16-17H2,(H,29,30,35)
InChIKeyDPSLYAYIYNFVBH-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.34
Rot. Bonds7

About 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile

2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 136968988) has the molecular formula C27H20N6O2S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID136968988
Molecular FormulaC27H20N6O2S
Molecular Weight492.56 g/mol
Exact Mass492.14
IUPAC Name2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(-n3cc(CO)nn3)cc2)[nH]c1=O
InChIInChI=1S/C27H20N6O2S/c28-14-24-25(21-10-8-20(9-11-21)19-4-2-1-3-5-19)29-27(30-26(24)35)36-17-18-6-12-23(13-7-18)33-15-22(16-34)31-32-33/h1-13,15,34H,16-17H2,(H,29,30,35)
InChIKeyDPSLYAYIYNFVBH-UHFFFAOYSA-N
XLogP4.34
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
CID 136968977
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135469379
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135537593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile (CID 136968988) is 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(-n3cc(CO)nn3)cc2)[nH]c1=O.
What is the InChIKey of 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DPSLYAYIYNFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2S/c28-14-24-25(21-10-8-20(9-11-21)19-4-2-1-3-5-19)29-27(30-26(24)35)36-17-18-6-12-23(13-7-18)33-15-22(16-34)31-32-33/h1-13,15,34H,16-17H2,(H,29,30,35).
What are the key properties of 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 492.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136968988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).