4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C27H30N8O3S2 — CID 166633734

IUPAC4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C27H30N8O3S2/c1-17-8-7-9-18(12-17)16-39-26-29-23(19-13-21(36-4)24(38-6)22(14-19)37-5)20(15-28)25(30-26)40-27-31-32-33-35(27)11-10-34(2)3/h7-9,12-14H,10-11,16H2,1-6H3
InChIKeyKOQJDMOSIBVOHE-UHFFFAOYSA-N
MW578.72 g/mol
LogP4.34
Rot. Bonds12

About 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166633734) has the molecular formula C27H30N8O3S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166633734
Molecular FormulaC27H30N8O3S2
Molecular Weight578.72 g/mol
Exact Mass578.19
IUPAC Name4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C27H30N8O3S2/c1-17-8-7-9-18(12-17)16-39-26-29-23(19-13-21(36-4)24(38-6)22(14-19)37-5)20(15-28)25(30-26)40-27-31-32-33-35(27)11-10-34(2)3/h7-9,12-14H,10-11,16H2,1-6H3
InChIKeyKOQJDMOSIBVOHE-UHFFFAOYSA-N
XLogP4.34
TPSA124.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(4-methoxyphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166631628
2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756
2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629971
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
2-prop-2-enylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166632203
2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 166629757
5,6-bis(4-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazine
CID 7351661
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024
3-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17384135
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 100776333

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166633734) is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is KOQJDMOSIBVOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S2/c1-17-8-7-9-18(12-17)16-39-26-29-23(19-13-21(36-4)24(38-6)22(14-19)37-5)20(15-28)25(30-26)40-27-31-32-33-35(27)11-10-34(2)3/h7-9,12-14H,10-11,16H2,1-6H3.
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 578.72 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166633734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).