tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C33H32F2N6O6 — CID 166075089

About tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 166075089) has the molecular formula C33H32F2N6O6 and a molecular weight of 646.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 166075089
• Molecular Formula: C33H32F2N6O6
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.24
• IUPAC Name: tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc(NC(=O)c3cn(CC4CC4)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)C1
• InChI: InChI=1S/C33H32F2N6O6/c1-33(2,3)47-32(45)39-13-12-23-26(17-39)36-18-37-29(23)46-27-11-8-21(14-25(27)35)38-28(42)24-16-40(15-19-4-5-19)31(44)41(30(24)43)22-9-6-20(34)7-10-22/h6-11,14,16,18-19H,4-5,12-13,15,17H2,1-3H3,(H,38,42)
• InChIKey: OIJVNXMBZGXNOH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 137.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 166075089) is tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc(NC(=O)c3cn(CC4CC4)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)C1.

What is the InChIKey of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is OIJVNXMBZGXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O6/c1-33(2,3)47-32(45)39-13-12-23-26(17-39)36-18-37-29(23)46-27-11-8-21(14-25(27)35)38-28(42)24-16-40(15-19-4-5-19)31(44)41(30(24)43)22-9-6-20(34)7-10-22/h6-11,14,16,18-19H,4-5,12-13,15,17H2,1-3H3,(H,38,42).

What are the key properties of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 646.65 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 166075089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).