4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine

C24H25ClF2N6O3 — CID 73407115

About 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine

4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine (PubChem CID 73407115) has the molecular formula C24H25ClF2N6O3 and a molecular weight of 518.95 g/mol. Its IUPAC name is 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine
• PubChem CID: 73407115
• Molecular Formula: C24H25ClF2N6O3
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.16
• IUPAC Name: 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine
• SMILES: Nc1ncnc(Nc2ccc(OCc3cc(F)cc(F)c3)c(Cl)c2)c1C=NOCCN1CCOCC1
• InChI: InChI=1S/C24H25ClF2N6O3/c25-21-12-19(1-2-22(21)35-14-16-9-17(26)11-18(27)10-16)32-24-20(23(28)29-15-30-24)13-31-36-8-5-33-3-6-34-7-4-33/h1-2,9-13,15H,3-8,14H2,(H3,28,29,30,32)
• InChIKey: UCWPGWBMXMLPJS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 107.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine (CID 73407115) is 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc(OCc3cc(F)cc(F)c3)c(Cl)c2)c1C=NOCCN1CCOCC1.

What is the InChIKey of 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine?

The InChIKey is UCWPGWBMXMLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O3/c25-21-12-19(1-2-22(21)35-14-16-9-17(26)11-18(27)10-16)32-24-20(23(28)29-15-30-24)13-31-36-8-5-33-3-6-34-7-4-33/h1-2,9-13,15H,3-8,14H2,(H3,28,29,30,32).

What are the key properties of 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine?

4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine has a molecular weight of 518.95 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 73407115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).