tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate

C28H30N4O3 — CID 66665421

IUPACtert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCOc1ccn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc2n1
InChIInChI=1S/C28H30N4O3/c1-27(2,3)35-26(33)31-28(16-8-17-28)21-13-11-19(12-14-21)23-24(20-9-6-5-7-10-20)32-18-15-22(34-4)29-25(32)30-23/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,31,33)
InChIKeyLKYQNFBGYUYZBY-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 66665421) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID66665421
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nametert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCOc1ccn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc2n1
InChIInChI=1S/C28H30N4O3/c1-27(2,3)35-26(33)31-28(16-8-17-28)21-13-11-19(12-14-21)23-24(20-9-6-5-7-10-20)32-18-15-22(34-4)29-25(32)30-23/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,31,33)
InChIKeyLKYQNFBGYUYZBY-UHFFFAOYSA-N
XLogP5.98
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate (CID 66665421) is tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate is COc1ccn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc2n1.
What is the InChIKey of tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is LKYQNFBGYUYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-27(2,3)35-26(33)31-28(16-8-17-28)21-13-11-19(12-14-21)23-24(20-9-6-5-7-10-20)32-18-15-22(34-4)29-25(32)30-23/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 470.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 66665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).