N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine

C21H27ClFN5S — CID 118909513

About N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine

N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 118909513) has the molecular formula C21H27ClFN5S and a molecular weight of 436.00 g/mol. Its IUPAC name is N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine
• PubChem CID: 118909513
• Molecular Formula: C21H27ClFN5S
• Molecular Weight: 436.00 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine
• SMILES: CCc1cc(F)cc(-c2nc(NC3C=C(Cl)NC(C)=N3)sc2CN(CC)CC)c1
• InChI: InChI=1S/C21H27ClFN5S/c1-5-14-8-15(10-16(23)9-14)20-17(12-28(6-2)7-3)29-21(27-20)26-19-11-18(22)24-13(4)25-19/h8-11,19H,5-7,12H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: IZKCNWRJKGCGLE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine (CID 118909513) is N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine is CCc1cc(F)cc(-c2nc(NC3C=C(Cl)NC(C)=N3)sc2CN(CC)CC)c1.

What is the InChIKey of N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine?

The InChIKey is IZKCNWRJKGCGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5S/c1-5-14-8-15(10-16(23)9-14)20-17(12-28(6-2)7-3)29-21(27-20)26-19-11-18(22)24-13(4)25-19/h8-11,19H,5-7,12H2,1-4H3,(H,24,25)(H,26,27).

What are the key properties of N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine?

N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 436.00 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2-methyl-1,4-dihydropyrimidin-4-yl)-5-(diethylaminomethyl)-4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 118909513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).