methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate

C20H21FN4O6 — CID 142670000

About methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate

methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 142670000) has the molecular formula C20H21FN4O6 and a molecular weight of 432.41 g/mol. Its IUPAC name is methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate
• PubChem CID: 142670000
• Molecular Formula: C20H21FN4O6
• Molecular Weight: 432.41 g/mol
• Exact Mass: 432.14
• IUPAC Name: methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate
• SMILES: COC(=O)C1(O)C=CC(Nc2ncc(F)c(NC3=CCC(O)(C(=O)OC)C=C3)n2)=CC1
• InChI: InChI=1S/C20H21FN4O6/c1-30-16(26)19(28)7-3-12(4-8-19)23-15-14(21)11-22-18(25-15)24-13-5-9-20(29,10-6-13)17(27)31-2/h3-7,9,11,28-29H,8,10H2,1-2H3,(H2,22,23,24,25)
• InChIKey: ZRLZVSTYQLAOGP-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.41
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate?

The IUPAC name of methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 142670000) is methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate.

What is the SMILES notation for methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate?

The canonical SMILES for methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(O)C=CC(Nc2ncc(F)c(NC3=CCC(O)(C(=O)OC)C=C3)n2)=CC1.

What is the InChIKey of methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate?

The InChIKey is ZRLZVSTYQLAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O6/c1-30-16(26)19(28)7-3-12(4-8-19)23-15-14(21)11-22-18(25-15)24-13-5-9-20(29,10-6-13)17(27)31-2/h3-7,9,11,28-29H,8,10H2,1-2H3,(H2,22,23,24,25).

What are the key properties of methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate?

methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 432.41 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-fluoro-2-[(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]amino]-1-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 142670000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).