tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate

C19H23ClN4O5 — CID 118029154

IUPACtert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate
SMILESCOc1cc(OC)cc(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(Cl)ncn2)c1
InChIInChI=1S/C19H23ClN4O5/c1-19(2,3)29-18(26)24(12-7-13(27-5)9-14(8-12)28-6)17(25)23(4)16-10-15(20)21-11-22-16/h7-11H,1-6H3
InChIKeyQLHXHFWPCBENDU-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate

tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate (PubChem CID 118029154) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate
PubChem CID118029154
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Nametert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate
SMILESCOc1cc(OC)cc(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(Cl)ncn2)c1
InChIInChI=1S/C19H23ClN4O5/c1-19(2,3)29-18(26)24(12-7-13(27-5)9-14(8-12)28-6)17(25)23(4)16-10-15(20)21-11-22-16/h7-11H,1-6H3
InChIKeyQLHXHFWPCBENDU-UHFFFAOYSA-N
XLogP4.15
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate (CID 118029154) is tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate is COc1cc(OC)cc(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(Cl)ncn2)c1.
What is the InChIKey of tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate?
The InChIKey is QLHXHFWPCBENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5/c1-19(2,3)29-18(26)24(12-7-13(27-5)9-14(8-12)28-6)17(25)23(4)16-10-15(20)21-11-22-16/h7-11H,1-6H3.
What are the key properties of tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate?
tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate has a molecular weight of 422.87 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 118029154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).