N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol

C35H50N6O2 — CID 162428875

About N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol

N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol (PubChem CID 162428875) has the molecular formula C35H50N6O2 and a molecular weight of 586.83 g/mol. Its IUPAC name is N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol.

Molecular Properties

• Compound Name: N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol
• PubChem CID: 162428875
• Molecular Formula: C35H50N6O2
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.40
• IUPAC Name: N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol
• SMILES: C=CN(C)c1ccc(Oc2ccc(Nc3ncnc4c3NC(C)N=C4)cc2C)cc1CCC.CC(C)O.CCC1CCC1
• InChI: InChI=1S/C26H30N6O.C6H12.C3H8O/c1-6-8-19-14-21(10-11-23(19)32(5)7-2)33-24-12-9-20(13-17(24)3)31-26-25-22(28-16-29-26)15-27-18(4)30-25;1-2-6-4-3-5-6;1-3(2)4/h7,9-16,18,30H,2,6,8H2,1,3-5H3,(H,28,29,31);6H,2-5H2,1H3;3-4H,1-2H3
• InChIKey: KWKHWJBVHZRBMV-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 94.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol?

The IUPAC name of N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol (CID 162428875) is N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol.

What is the SMILES notation for N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol?

The canonical SMILES for N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol is C=CN(C)c1ccc(Oc2ccc(Nc3ncnc4c3NC(C)N=C4)cc2C)cc1CCC.CC(C)O.CCC1CCC1.

What is the InChIKey of N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol?

The InChIKey is KWKHWJBVHZRBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.C6H12.C3H8O/c1-6-8-19-14-21(10-11-23(19)32(5)7-2)33-24-12-9-20(13-17(24)3)31-26-25-22(28-16-29-26)15-27-18(4)30-25;1-2-6-4-3-5-6;1-3(2)4/h7,9-16,18,30H,2,6,8H2,1,3-5H3,(H,28,29,31);6H,2-5H2,1H3;3-4H,1-2H3.

What are the key properties of N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol?

N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol has a molecular weight of 586.83 g/mol, XLogP of 8.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol is sourced from PubChem (CID 162428875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).