tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate

C26H26Cl2N6O5 — CID 67542813

IUPACtert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate
SMILESCOc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)NNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H26Cl2N6O5/c1-26(2,3)39-25(36)33-32-23(35)15-12-14(37-4)13-18(38-5)19(15)21-22(34-11-7-10-29-24(34)31-21)30-20-16(27)8-6-9-17(20)28/h6-13,30H,1-5H3,(H,32,35)(H,33,36)
InChIKeyIWOAMOFACMTELJ-UHFFFAOYSA-N
MW573.44 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate

tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate (PubChem CID 67542813) has the molecular formula C26H26Cl2N6O5 and a molecular weight of 573.44 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate
PubChem CID67542813
Molecular FormulaC26H26Cl2N6O5
Molecular Weight573.44 g/mol
Exact Mass572.13
IUPAC Nametert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate
SMILESCOc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)NNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H26Cl2N6O5/c1-26(2,3)39-25(36)33-32-23(35)15-12-14(37-4)13-18(38-5)19(15)21-22(34-11-7-10-29-24(34)31-21)30-20-16(27)8-6-9-17(20)28/h6-13,30H,1-5H3,(H,32,35)(H,33,36)
InChIKeyIWOAMOFACMTELJ-UHFFFAOYSA-N
XLogP5.63
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate (CID 67542813) is tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate is COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)NNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate?
The InChIKey is IWOAMOFACMTELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O5/c1-26(2,3)39-25(36)33-32-23(35)15-12-14(37-4)13-18(38-5)19(15)21-22(34-11-7-10-29-24(34)31-21)30-20-16(27)8-6-9-17(20)28/h6-13,30H,1-5H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate?
tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate has a molecular weight of 573.44 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamate is sourced from PubChem (CID 67542813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).