5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine

C27H31N5O4S — CID 22636839

About 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636839) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 22636839
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: CCOc1cc(Cc2cnc(N)nc2N)cc(OCCc2scnc2C)c1-c1ccc(OCOC)cc1
• InChI: InChI=1S/C27H31N5O4S/c1-4-34-22-12-18(11-20-14-30-27(29)32-26(20)28)13-23(35-10-9-24-17(2)31-15-37-24)25(22)19-5-7-21(8-6-19)36-16-33-3/h5-8,12-15H,4,9-11,16H2,1-3H3,(H4,28,29,30,32)
• InChIKey: RBWFOYASBPYRJT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 127.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 22636839) is 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCCc2scnc2C)c1-c1ccc(OCOC)cc1.

What is the InChIKey of 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is RBWFOYASBPYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-4-34-22-12-18(11-20-14-30-27(29)32-26(20)28)13-23(35-10-9-24-17(2)31-15-37-24)25(22)19-5-7-21(8-6-19)36-16-33-3/h5-8,12-15H,4,9-11,16H2,1-3H3,(H4,28,29,30,32).

What are the key properties of 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine?

5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 521.64 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).