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

C30H30N8O3S2 — CID 163196275

IUPAC4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc4ccccc4c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C30H30N8O3S2/c1-37(2)12-13-38-30(34-35-36-38)43-28-23(17-31)26(22-15-24(39-3)27(41-5)25(16-22)40-4)32-29(33-28)42-18-19-10-11-20-8-6-7-9-21(20)14-19/h6-11,14-16H,12-13,18H2,1-5H3
InChIKeyNLAXDJPKEZXJJM-UHFFFAOYSA-N
MW614.76 g/mol
LogP5.19
Rot. Bonds12

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

4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 163196275) has the molecular formula C30H30N8O3S2 and a molecular weight of 614.76 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID163196275
Molecular FormulaC30H30N8O3S2
Molecular Weight614.76 g/mol
Exact Mass614.19
IUPAC Name4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc4ccccc4c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C30H30N8O3S2/c1-37(2)12-13-38-30(34-35-36-38)43-28-23(17-31)26(22-15-24(39-3)27(41-5)25(16-22)40-4)32-29(33-28)42-18-19-10-11-20-8-6-7-9-21(20)14-19/h6-11,14-16H,12-13,18H2,1-5H3
InChIKeyNLAXDJPKEZXJJM-UHFFFAOYSA-N
XLogP5.19
TPSA124.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

4-(1-Methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155519438
2-Prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155538332
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155549675
Dcn1-ubc12-IN-1
CID 163196274
2-((4-chlorobenzyl)thio)-4-((1-methyl-1H-tetrazol-5-yl)thio)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 163196277
2-[(4-Methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626804
2-Benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756
2-Benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166628025
2-[(3-Methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629819
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(4-methoxyphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166631628
2-[(4-Chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166631729

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 163196275) is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc4ccccc4c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is NLAXDJPKEZXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3S2/c1-37(2)12-13-38-30(34-35-36-38)43-28-23(17-31)26(22-15-24(39-3)27(41-5)25(16-22)40-4)32-29(33-28)42-18-19-10-11-20-8-6-7-9-21(20)14-19/h6-11,14-16H,12-13,18H2,1-5H3.
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 614.76 g/mol, XLogP of 5.19, 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-(naphthalen-2-ylmethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 163196275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).