2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide

C19H17Cl2FN4OS — CID 123369689

About 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide

2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide (PubChem CID 123369689) has the molecular formula C19H17Cl2FN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide
• PubChem CID: 123369689
• Molecular Formula: C19H17Cl2FN4OS
• Molecular Weight: 439.34 g/mol
• Exact Mass: 438.05
• IUPAC Name: 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide
• SMILES: C=C(SCC)C(/C=C\C)=N\c1nc(Cl)ncc1C(=O)Nc1c(F)cccc1Cl
• InChI: InChI=1S/C19H17Cl2FN4OS/c1-4-7-15(11(3)28-5-2)24-17-12(10-23-19(21)26-17)18(27)25-16-13(20)8-6-9-14(16)22/h4,6-10H,3,5H2,1-2H3,(H,25,27)/b7-4-,24-15-
• InChIKey: NGTUYZQEFHQRMX-OFJRIXAESA-N
• XLogP: 6.09
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.34
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide (CID 123369689) is 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide is C=C(SCC)C(/C=C\C)=N\c1nc(Cl)ncc1C(=O)Nc1c(F)cccc1Cl.

What is the InChIKey of 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide?

The InChIKey is NGTUYZQEFHQRMX-OFJRIXAESA-N. The full InChI is InChI=1S/C19H17Cl2FN4OS/c1-4-7-15(11(3)28-5-2)24-17-12(10-23-19(21)26-17)18(27)25-16-13(20)8-6-9-14(16)22/h4,6-10H,3,5H2,1-2H3,(H,25,27)/b7-4-,24-15-.

What are the key properties of 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide?

2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide has a molecular weight of 439.34 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-chloro-6-fluorophenyl)-4-[[(4Z)-2-ethylsulfanylhexa-1,4-dien-3-ylidene]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123369689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).