tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate

C27H29ClN6O2 — CID 18183229

IUPACtert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(-n4ccnc4)cc3)ncc2Cl)cc1
InChIInChI=1S/C27H29ClN6O2/c1-26(2,3)36-25(35)33-27(4,5)19-8-6-18(7-9-19)23-22(28)16-30-24(32-23)31-20-10-12-21(13-11-20)34-15-14-29-17-34/h6-17H,1-5H3,(H,33,35)(H,30,31,32)
InChIKeyQCPHBEWIOVEXQX-UHFFFAOYSA-N
MW505.02 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate (PubChem CID 18183229) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
PubChem CID18183229
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Nametert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(-n4ccnc4)cc3)ncc2Cl)cc1
InChIInChI=1S/C27H29ClN6O2/c1-26(2,3)36-25(35)33-27(4,5)19-8-6-18(7-9-19)23-22(28)16-30-24(32-23)31-20-10-12-21(13-11-20)34-15-14-29-17-34/h6-17H,1-5H3,(H,33,35)(H,30,31,32)
InChIKeyQCPHBEWIOVEXQX-UHFFFAOYSA-N
XLogP6.49
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate (CID 18183229) is tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(-n4ccnc4)cc3)ncc2Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is QCPHBEWIOVEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-26(2,3)36-25(35)33-27(4,5)19-8-6-18(7-9-19)23-22(28)16-30-24(32-23)31-20-10-12-21(13-11-20)34-15-14-29-17-34/h6-17H,1-5H3,(H,33,35)(H,30,31,32).
What are the key properties of tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 505.02 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-chloro-2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 18183229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).