1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C27H23ClF2N8O3 — CID 178141153

About 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141153) has the molecular formula C27H23ClF2N8O3 and a molecular weight of 580.98 g/mol. Its IUPAC name is 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141153
• Molecular Formula: C27H23ClF2N8O3
• Molecular Weight: 580.98 g/mol
• Exact Mass: 580.15
• IUPAC Name: 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(c1)CN(Cc1cnc(Oc3c(F)cc(F)cc3Cl)nc1N)C2
• InChI: InChI=1S/C27H23ClF2N8O3/c1-36-22(38-5-4-21(39)34-27(38)40)10-32-25(36)14-2-3-15-11-37(12-16(15)6-14)13-17-9-33-26(35-24(17)31)41-23-19(28)7-18(29)8-20(23)30/h2-3,6-10H,4-5,11-13H2,1H3,(H2,31,33,35)(H,34,39,40)
• InChIKey: DGJIHAZWPYCHRB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.98
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141153) is 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(c1)CN(Cc1cnc(Oc3c(F)cc(F)cc3Cl)nc1N)C2.

What is the InChIKey of 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is DGJIHAZWPYCHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N8O3/c1-36-22(38-5-4-21(39)34-27(38)40)10-32-25(36)14-2-3-15-11-37(12-16(15)6-14)13-17-9-33-26(35-24(17)31)41-23-19(28)7-18(29)8-20(23)30/h2-3,6-10H,4-5,11-13H2,1H3,(H2,31,33,35)(H,34,39,40).

What are the key properties of 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 580.98 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).