3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea

C26H29Cl2FN6O4 — CID 87752689

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 87752689) has the molecular formula C26H29Cl2FN6O4 and a molecular weight of 579.46 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 87752689
• Molecular Formula: C26H29Cl2FN6O4
• Molecular Weight: 579.46 g/mol
• Exact Mass: 578.16
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(OCCN4CCCC4)c3F)ncn2)c1Cl
• InChI: InChI=1S/C26H29Cl2FN6O4/c1-34(26(36)33-25-22(27)18(37-2)13-19(38-3)23(25)28)21-14-20(30-15-31-21)32-16-7-6-8-17(24(16)29)39-12-11-35-9-4-5-10-35/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,33,36)(H,30,31,32)
• InChIKey: SPGYSQSWCISPNX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea (CID 87752689) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(OCCN4CCCC4)c3F)ncn2)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea?

The InChIKey is SPGYSQSWCISPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN6O4/c1-34(26(36)33-25-22(27)18(37-2)13-19(38-3)23(25)28)21-14-20(30-15-31-21)32-16-7-6-8-17(24(16)29)39-12-11-35-9-4-5-10-35/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,33,36)(H,30,31,32).

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 579.46 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 87752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).