3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea

C23H26Cl2N6O3 — CID 56594867

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 56594867) has the molecular formula C23H26Cl2N6O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 56594867
• Molecular Formula: C23H26Cl2N6O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.14
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
• InChI: InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
• InChIKey: VJVZPGBCTGRTJD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea (CID 56594867) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea.

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

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl.

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

The InChIKey is VJVZPGBCTGRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28).

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 505.41 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 56594867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).