1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea

C30H42Cl2N6O4Si — CID 157099163

About 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea

1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea (PubChem CID 157099163) has the molecular formula C30H42Cl2N6O4Si and a molecular weight of 649.70 g/mol. Its IUPAC name is 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea.

Molecular Properties

• Compound Name: 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea
• PubChem CID: 157099163
• Molecular Formula: C30H42Cl2N6O4Si
• Molecular Weight: 649.70 g/mol
• Exact Mass: 648.24
• IUPAC Name: 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea
• SMILES: COc1cc(OC)c(Cl)c(N(COCC[Si](C)(C)C)C(=O)N(C)c2cc(Cc3ccc(CN(C)C)cc3N)ncn2)c1Cl
• InChI: InChI=1S/C30H42Cl2N6O4Si/c1-36(2)17-20-9-10-21(23(33)13-20)14-22-15-26(35-18-34-22)37(3)30(39)38(19-42-11-12-43(6,7)8)29-27(31)24(40-4)16-25(41-5)28(29)32/h9-10,13,15-16,18H,11-12,14,17,19,33H2,1-8H3
• InChIKey: HKBHVILTNGMSAE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea (CID 157099163) is 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea.

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

The canonical SMILES for 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea is COc1cc(OC)c(Cl)c(N(COCC[Si](C)(C)C)C(=O)N(C)c2cc(Cc3ccc(CN(C)C)cc3N)ncn2)c1Cl.

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

The InChIKey is HKBHVILTNGMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Cl2N6O4Si/c1-36(2)17-20-9-10-21(23(33)13-20)14-22-15-26(35-18-34-22)37(3)30(39)38(19-42-11-12-43(6,7)8)29-27(31)24(40-4)16-25(41-5)28(29)32/h9-10,13,15-16,18H,11-12,14,17,19,33H2,1-8H3.

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

1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea has a molecular weight of 649.70 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea is sourced from PubChem (CID 157099163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).