2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine

C21H20ClFN6O2S — CID 59353412

About 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine (PubChem CID 59353412) has the molecular formula C21H20ClFN6O2S and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
• PubChem CID: 59353412
• Molecular Formula: C21H20ClFN6O2S
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
• SMILES: COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1nc(-c2cnoc2C)cs1
• InChI: InChI=1S/C21H20ClFN6O2S/c1-12-14(10-26-31-12)18-11-32-20(28-18)15-9-25-21(29-19(15)24-6-3-7-30-2)27-13-4-5-17(23)16(22)8-13/h4-5,8-11H,3,6-7H2,1-2H3,(H2,24,25,27,29)
• InChIKey: HADQQTLXPBZBQP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine (CID 59353412) is 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1nc(-c2cnoc2C)cs1.

What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine?

The InChIKey is HADQQTLXPBZBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2S/c1-12-14(10-26-31-12)18-11-32-20(28-18)15-9-25-21(29-19(15)24-6-3-7-30-2)27-13-4-5-17(23)16(22)8-13/h4-5,8-11H,3,6-7H2,1-2H3,(H2,24,25,27,29).

What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine?

2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine has a molecular weight of 474.95 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-(3-methoxypropyl)-5-[4-(5-methyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59353412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).