4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C21H18ClFN6O — CID 18967462

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCC(COc1ccccc1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C21H18ClFN6O/c1-13(11-30-15-5-3-2-4-6-15)27-21-24-10-18-19(29-21)20(26-12-25-18)28-14-7-8-17(23)16(22)9-14/h2-10,12-13H,11H2,1H3,(H,24,27,29)(H,25,26,28)
InChIKeyRZUFPVQJEREUAT-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.84
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 18967462) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID18967462
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCC(COc1ccccc1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C21H18ClFN6O/c1-13(11-30-15-5-3-2-4-6-15)27-21-24-10-18-19(29-21)20(26-12-25-18)28-14-7-8-17(23)16(22)9-14/h2-10,12-13H,11H2,1H3,(H,24,27,29)(H,25,26,28)
InChIKeyRZUFPVQJEREUAT-UHFFFAOYSA-N
XLogP4.84
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 18967462) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CC(COc1ccccc1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is RZUFPVQJEREUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-13(11-30-15-5-3-2-4-6-15)27-21-24-10-18-19(29-21)20(26-12-25-18)28-14-7-8-17(23)16(22)9-14/h2-10,12-13H,11H2,1H3,(H,24,27,29)(H,25,26,28).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 424.87 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18967462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).