6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine

C22H18ClN5O4S — CID 108771401

About 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine

6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine (PubChem CID 108771401) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
• PubChem CID: 108771401
• Molecular Formula: C22H18ClN5O4S
• Molecular Weight: 483.94 g/mol
• Exact Mass: 483.08
• IUPAC Name: 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
• SMILES: COc1ccc(-c2csc(-c3ccc(CNc4ncnc(Cl)c4[N+](=O)[O-])cc3)n2)cc1OC
• InChI: InChI=1S/C22H18ClN5O4S/c1-31-17-8-7-15(9-18(17)32-2)16-11-33-22(27-16)14-5-3-13(4-6-14)10-24-21-19(28(29)30)20(23)25-12-26-21/h3-9,11-12H,10H2,1-2H3,(H,24,25,26)
• InChIKey: IQHLOLXVXJQCOF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.94
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine?

The IUPAC name of 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine (CID 108771401) is 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine is COc1ccc(-c2csc(-c3ccc(CNc4ncnc(Cl)c4[N+](=O)[O-])cc3)n2)cc1OC.

What is the InChIKey of 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine?

The InChIKey is IQHLOLXVXJQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c1-31-17-8-7-15(9-18(17)32-2)16-11-33-22(27-16)14-5-3-13(4-6-14)10-24-21-19(28(29)30)20(23)25-12-26-21/h3-9,11-12H,10H2,1-2H3,(H,24,25,26).

What are the key properties of 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine?

6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine has a molecular weight of 483.94 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 108771401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).