1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C26H36F2N6O3 — CID 18444971

About 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444971) has the molecular formula C26H36F2N6O3 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18444971
• Molecular Formula: C26H36F2N6O3
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.28
• IUPAC Name: 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CC3)C2=O)c1F
• InChI: InChI=1S/C26H36F2N6O3/c1-5-32(6-2)13-9-8-12-29-25-30-15-17-16-33(26(35)34(18-10-11-18)24(17)31-25)23-21(27)19(36-4)14-20(22(23)28)37-7-3/h14-15,18H,5-13,16H2,1-4H3,(H,29,30,31)
• InChIKey: YWWAKTOFPGILFO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444971) is 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CC3)C2=O)c1F.

What is the InChIKey of 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is YWWAKTOFPGILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N6O3/c1-5-32(6-2)13-9-8-12-29-25-30-15-17-16-33(26(35)34(18-10-11-18)24(17)31-25)23-21(27)19(36-4)14-20(22(23)28)37-7-3/h14-15,18H,5-13,16H2,1-4H3,(H,29,30,31).

What are the key properties of 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 518.61 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).