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

C22H24N8O3S2 — CID 155549675

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

4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 155549675) has the molecular formula C22H24N8O3S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
• PubChem CID: 155549675
• Molecular Formula: C22H24N8O3S2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
• SMILES: C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
• InChI: InChI=1S/C22H24N8O3S2/c1-7-10-34-21-24-18(14-11-16(31-4)19(33-6)17(12-14)32-5)15(13-23)20(25-21)35-22-26-27-28-30(22)9-8-29(2)3/h1,11-12H,8-10H2,2-6H3
• InChIKey: UOBABZRLIXTRAG-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 124.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 155549675) is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.

What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The InChIKey is UOBABZRLIXTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3S2/c1-7-10-34-21-24-18(14-11-16(31-4)19(33-6)17(12-14)32-5)15(13-23)20(25-21)35-22-26-27-28-30(22)9-8-29(2)3/h1,11-12H,8-10H2,2-6H3.

What are the key properties of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 512.62 g/mol, XLogP of 2.47, 11 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-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155549675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).