tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate

C31H42Cl2N6O6Si — CID 154589801

IUPACtert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate
SMILESCOc1cc(N(COC(C)[Si](C)(C)C)C(=O)N(C)c2cc(N(C(=O)OC(C)(C)C)c3ccccc3N)ncn2)c(Cl)c(OC)c1Cl
InChIInChI=1S/C31H42Cl2N6O6Si/c1-19(46(8,9)10)44-18-38(22-15-23(42-6)27(33)28(43-7)26(22)32)29(40)37(5)24-16-25(36-17-35-24)39(30(41)45-31(2,3)4)21-14-12-11-13-20(21)34/h11-17,19H,18,34H2,1-10H3
InChIKeyBIAUDBFUDRVWOP-UHFFFAOYSA-N
MW693.71 g/mol
LogP7.76
Rot. Bonds10

About tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate

tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate (PubChem CID 154589801) has the molecular formula C31H42Cl2N6O6Si and a molecular weight of 693.71 g/mol. Its IUPAC name is tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate
PubChem CID154589801
Molecular FormulaC31H42Cl2N6O6Si
Molecular Weight693.71 g/mol
Exact Mass692.23
IUPAC Nametert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate
SMILESCOc1cc(N(COC(C)[Si](C)(C)C)C(=O)N(C)c2cc(N(C(=O)OC(C)(C)C)c3ccccc3N)ncn2)c(Cl)c(OC)c1Cl
InChIInChI=1S/C31H42Cl2N6O6Si/c1-19(46(8,9)10)44-18-38(22-15-23(42-6)27(33)28(43-7)26(22)32)29(40)37(5)24-16-25(36-17-35-24)39(30(41)45-31(2,3)4)21-14-12-11-13-20(21)34/h11-17,19H,18,34H2,1-10H3
InChIKeyBIAUDBFUDRVWOP-UHFFFAOYSA-N
XLogP7.76
TPSA132.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.71
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate (CID 154589801) is tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate is COc1cc(N(COC(C)[Si](C)(C)C)C(=O)N(C)c2cc(N(C(=O)OC(C)(C)C)c3ccccc3N)ncn2)c(Cl)c(OC)c1Cl.
What is the InChIKey of tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate?
The InChIKey is BIAUDBFUDRVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N6O6Si/c1-19(46(8,9)10)44-18-38(22-15-23(42-6)27(33)28(43-7)26(22)32)29(40)37(5)24-16-25(36-17-35-24)39(30(41)45-31(2,3)4)21-14-12-11-13-20(21)34/h11-17,19H,18,34H2,1-10H3.
What are the key properties of tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate?
tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate has a molecular weight of 693.71 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminophenyl)-N-[6-[[(2,4-dichloro-3,5-dimethoxyphenyl)-(1-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 154589801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).